(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one

C94H71Cl5N8O5S5 — CID 172950083

About (4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one

(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one (PubChem CID 172950083) has the molecular formula C94H71Cl5N8O5S5 and a molecular weight of 1730.25 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one.

Molecular Properties

• Compound Name: (4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one
• PubChem CID: 172950083
• Molecular Formula: C94H71Cl5N8O5S5
• Molecular Weight: 1730.25 g/mol
• Exact Mass: 1726.26
• IUPAC Name: (4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one
• SMILES: O/N=C1\CCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1CC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1CC[C@H](c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1NCC[C@@H](c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1NCC[C@H](c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21
• InChI: InChI=1S/3C19H15ClN2OS.C19H14ClNOS.C18H12ClNOS/c2*20-14-3-1-12(2-4-14)15-7-10-22-19(23)18-16(15)11-17(24-18)13-5-8-21-9-6-13;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;20-14-3-1-12(2-4-14)15-5-6-17(22)19-16(15)11-18(23-19)13-7-9-21-10-8-13;19-13-3-1-11(2-4-13)14-9-16(21)18-15(14)10-17(22-18)12-5-7-20-8-6-12/h2*1-6,8-9,11,15H,7,10H2,(H,22,23);1-4,7-11,15,23H,5-6H2;1-4,7-11,15H,5-6H2;1-8,10,14H,9H2/b;;22-17+;;/t2*15-;;15-;/m10.1./s1
• InChIKey: RENAWQOQRAPHMJ-CMUZPJESSA-N
• XLogP: 25.78
• TPSA: 189.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.25
LogP ≤ 5	25.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?

The IUPAC name of (4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one (CID 172950083) is (4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one.

What is the SMILES notation for (4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?

The canonical SMILES for (4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one is O/N=C1\CCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1CC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1CC[C@H](c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1NCC[C@@H](c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1NCC[C@H](c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.

What is the InChIKey of (4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?

The InChIKey is RENAWQOQRAPHMJ-CMUZPJESSA-N. The full InChI is InChI=1S/3C19H15ClN2OS.C19H14ClNOS.C18H12ClNOS/c2*20-14-3-1-12(2-4-14)15-7-10-22-19(23)18-16(15)11-17(24-18)13-5-8-21-9-6-13;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;20-14-3-1-12(2-4-14)15-5-6-17(22)19-16(15)11-18(23-19)13-7-9-21-10-8-13;19-13-3-1-11(2-4-13)14-9-16(21)18-15(14)10-17(22-18)12-5-7-20-8-6-12/h2*1-6,8-9,11,15H,7,10H2,(H,22,23);1-4,7-11,15,23H,5-6H2;1-4,7-11,15H,5-6H2;1-8,10,14H,9H2/b;;22-17+;;/t2*15-;;15-;/m10.1./s1.

What are the key properties of (4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?

(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one has a molecular weight of 1730.25 g/mol, XLogP of 25.78, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;(NE)-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-dihydrocyclopenta[b]thiophen-6-one;(4S)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one;(4R)-4-(4-chlorophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one is sourced from PubChem (CID 172950083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).