4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one

C102H80Cl5N9O6S5 — CID 172958264

IUPAC4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one
SMILESCC(=O)Cc1cc(-c2cc3c(s2)C(=O)CC3c2ccc(Cl)cc2)ccn1.CC1=CC(=O)Nc2sc(-c3ccncc3)cc2C1(C)c1ccc(Cl)cc1.Cc1nn2ccccc2c1-c1nc2c(s1)C(=O)CCC2c1ccc(Cl)cc1.O/N=C1/CCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1CCCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21
InChIInChI=1S/C21H16ClN3OS.C21H17ClN2OS.C21H16ClNO2S.C20H16ClNOS.C19H15ClN2OS/c1-12-18(16-4-2-3-11-25(16)24-12)21-23-19-15(9-10-17(26)20(19)27-21)13-5-7-14(22)8-6-13;1-13-11-19(25)24-20-17(12-18(26-20)14-7-9-23-10-8-14)21(13,2)15-3-5-16(22)6-4-15;1-12(24)8-16-9-14(6-7-23-16)20-11-18-17(10-19(25)21(18)26-20)13-2-4-15(22)5-3-13;21-15-6-4-13(5-7-15)16-2-1-3-18(23)20-17(16)12-19(24-20)14-8-10-22-11-9-14;20-14-3-1-12(2-4-14)15-5-6-17(22-23)19-16(15)11-18(24-19)13-7-9-21-10-8-13/h2-8,11,15H,9-10H2,1H3;3-12H,1-2H3,(H,24,25);2-7,9,11,17H,8,10H2,1H3;4-12,16H,1-3H2;1-4,7-11,15,23H,5-6H2/b;;;;22-17-
InChIKeyUJDPTOMARYPBSH-PEMYMYCLSA-N
MW1865.42 g/mol
LogP28.04
Rot. Bonds12

About 4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one

4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one (PubChem CID 172958264) has the molecular formula C102H80Cl5N9O6S5 and a molecular weight of 1865.42 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one
PubChem CID172958264
Molecular FormulaC102H80Cl5N9O6S5
Molecular Weight1865.42 g/mol
Exact Mass1861.33
IUPAC Name4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one
SMILESCC(=O)Cc1cc(-c2cc3c(s2)C(=O)CC3c2ccc(Cl)cc2)ccn1.CC1=CC(=O)Nc2sc(-c3ccncc3)cc2C1(C)c1ccc(Cl)cc1.Cc1nn2ccccc2c1-c1nc2c(s1)C(=O)CCC2c1ccc(Cl)cc1.O/N=C1/CCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1CCCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21
InChIInChI=1S/C21H16ClN3OS.C21H17ClN2OS.C21H16ClNO2S.C20H16ClNOS.C19H15ClN2OS/c1-12-18(16-4-2-3-11-25(16)24-12)21-23-19-15(9-10-17(26)20(19)27-21)13-5-7-14(22)8-6-13;1-13-11-19(25)24-20-17(12-18(26-20)14-7-9-23-10-8-14)21(13,2)15-3-5-16(22)6-4-15;1-12(24)8-16-9-14(6-7-23-16)20-11-18-17(10-19(25)21(18)26-20)13-2-4-15(22)5-3-13;21-15-6-4-13(5-7-15)16-2-1-3-18(23)20-17(16)12-19(24-20)14-8-10-22-11-9-14;20-14-3-1-12(2-4-14)15-5-6-17(22-23)19-16(15)11-18(24-19)13-7-9-21-10-8-13/h2-8,11,15H,9-10H2,1H3;3-12H,1-2H3,(H,24,25);2-7,9,11,17H,8,10H2,1H3;4-12,16H,1-3H2;1-4,7-11,15,23H,5-6H2/b;;;;22-17-
InChIKeyUJDPTOMARYPBSH-PEMYMYCLSA-N
XLogP28.04
TPSA211.72 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001865.42
LogP ≤ 528.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one?
The IUPAC name of 4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one (CID 172958264) is 4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one.
What is the SMILES notation for 4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one?
The canonical SMILES for 4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one is CC(=O)Cc1cc(-c2cc3c(s2)C(=O)CC3c2ccc(Cl)cc2)ccn1.CC1=CC(=O)Nc2sc(-c3ccncc3)cc2C1(C)c1ccc(Cl)cc1.Cc1nn2ccccc2c1-c1nc2c(s1)C(=O)CCC2c1ccc(Cl)cc1.O/N=C1/CCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1CCCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.
What is the InChIKey of 4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one?
The InChIKey is UJDPTOMARYPBSH-PEMYMYCLSA-N. The full InChI is InChI=1S/C21H16ClN3OS.C21H17ClN2OS.C21H16ClNO2S.C20H16ClNOS.C19H15ClN2OS/c1-12-18(16-4-2-3-11-25(16)24-12)21-23-19-15(9-10-17(26)20(19)27-21)13-5-7-14(22)8-6-13;1-13-11-19(25)24-20-17(12-18(26-20)14-7-9-23-10-8-14)21(13,2)15-3-5-16(22)6-4-15;1-12(24)8-16-9-14(6-7-23-16)20-11-18-17(10-19(25)21(18)26-20)13-2-4-15(22)5-3-13;21-15-6-4-13(5-7-15)16-2-1-3-18(23)20-17(16)12-19(24-20)14-8-10-22-11-9-14;20-14-3-1-12(2-4-14)15-5-6-17(22-23)19-16(15)11-18(24-19)13-7-9-21-10-8-13/h2-8,11,15H,9-10H2,1H3;3-12H,1-2H3,(H,24,25);2-7,9,11,17H,8,10H2,1H3;4-12,16H,1-3H2;1-4,7-11,15,23H,5-6H2/b;;;;22-17-.
What are the key properties of 4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one?
4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one has a molecular weight of 1865.42 g/mol, XLogP of 28.04, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4,5-dimethyl-2-pyridin-4-yl-8H-thieno[2,3-b]azepin-7-one;4-(4-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5-dihydrocyclopenta[b]thiophen-6-one;(NZ)-N-[4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-ylidene]hydroxylamine;4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one is sourced from PubChem (CID 172958264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).