1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one

C66H56Cl3N5O6S3 — CID 158440477

IUPAC1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one
SMILESCC(=O)Cc1cc(-c2cc3c(s2)C(=NO)CCC3c2ccc(Cl)cc2)ccn1.CC(=O)Cc1cc(-c2cc3c(s2)C(=O)CCC3c2ccc(Cl)cc2)ccn1.CC(=O)Cc1cc(-c2cc3c(s2)C(=O)NCCC3c2ccc(Cl)cc2)ccn1
InChIInChI=1S/2C22H19ClN2O2S.C22H18ClNO2S/c1-13(26)10-17-11-15(6-8-24-17)20-12-19-18(14-2-4-16(23)5-3-14)7-9-25-22(27)21(19)28-20;1-13(26)10-17-11-15(8-9-24-17)21-12-19-18(14-2-4-16(23)5-3-14)6-7-20(25-27)22(19)28-21;1-13(25)10-17-11-15(8-9-24-17)21-12-19-18(6-7-20(26)22(19)27-21)14-2-4-16(23)5-3-14/h2-6,8,11-12,18H,7,9-10H2,1H3,(H,25,27);2-5,8-9,11-12,18,27H,6-7,10H2,1H3;2-5,8-9,11-12,18H,6-7,10H2,1H3
InChIKeyHCTGEBKIBNQXMI-UHFFFAOYSA-N
MW1217.76 g/mol
LogP16.26
Rot. Bonds12

About 1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one

1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one (PubChem CID 158440477) has the molecular formula C66H56Cl3N5O6S3 and a molecular weight of 1217.76 g/mol. Its IUPAC name is 1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one.

Molecular Properties

Compound Name1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one
PubChem CID158440477
Molecular FormulaC66H56Cl3N5O6S3
Molecular Weight1217.76 g/mol
Exact Mass1215.25
IUPAC Name1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one
SMILESCC(=O)Cc1cc(-c2cc3c(s2)C(=NO)CCC3c2ccc(Cl)cc2)ccn1.CC(=O)Cc1cc(-c2cc3c(s2)C(=O)CCC3c2ccc(Cl)cc2)ccn1.CC(=O)Cc1cc(-c2cc3c(s2)C(=O)NCCC3c2ccc(Cl)cc2)ccn1
InChIInChI=1S/2C22H19ClN2O2S.C22H18ClNO2S/c1-13(26)10-17-11-15(6-8-24-17)20-12-19-18(14-2-4-16(23)5-3-14)7-9-25-22(27)21(19)28-20;1-13(26)10-17-11-15(8-9-24-17)21-12-19-18(14-2-4-16(23)5-3-14)6-7-20(25-27)22(19)28-21;1-13(25)10-17-11-15(8-9-24-17)21-12-19-18(6-7-20(26)22(19)27-21)14-2-4-16(23)5-3-14/h2-6,8,11-12,18H,7,9-10H2,1H3,(H,25,27);2-5,8-9,11-12,18,27H,6-7,10H2,1H3;2-5,8-9,11-12,18H,6-7,10H2,1H3
InChIKeyHCTGEBKIBNQXMI-UHFFFAOYSA-N
XLogP16.26
TPSA168.64 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.76
LogP ≤ 516.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?
The IUPAC name of 1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one (CID 158440477) is 1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one.
What is the SMILES notation for 1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?
The canonical SMILES for 1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one is CC(=O)Cc1cc(-c2cc3c(s2)C(=NO)CCC3c2ccc(Cl)cc2)ccn1.CC(=O)Cc1cc(-c2cc3c(s2)C(=O)CCC3c2ccc(Cl)cc2)ccn1.CC(=O)Cc1cc(-c2cc3c(s2)C(=O)NCCC3c2ccc(Cl)cc2)ccn1.
What is the InChIKey of 1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?
The InChIKey is HCTGEBKIBNQXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19ClN2O2S.C22H18ClNO2S/c1-13(26)10-17-11-15(6-8-24-17)20-12-19-18(14-2-4-16(23)5-3-14)7-9-25-22(27)21(19)28-20;1-13(26)10-17-11-15(8-9-24-17)21-12-19-18(14-2-4-16(23)5-3-14)6-7-20(25-27)22(19)28-21;1-13(25)10-17-11-15(8-9-24-17)21-12-19-18(6-7-20(26)22(19)27-21)14-2-4-16(23)5-3-14/h2-6,8,11-12,18H,7,9-10H2,1H3,(H,25,27);2-5,8-9,11-12,18,27H,6-7,10H2,1H3;2-5,8-9,11-12,18H,6-7,10H2,1H3.
What are the key properties of 1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?
1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one has a molecular weight of 1217.76 g/mol, XLogP of 16.26, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chlorophenyl)-7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-2-yl]-2-pyridinyl]propan-2-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one;4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one is sourced from PubChem (CID 158440477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).