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

C57H44Cl3N5O3S3 — CID 158665331

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

4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;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-tetrahydrothieno[2,3-c]azepin-8-one (PubChem CID 158665331) has the molecular formula C57H44Cl3N5O3S3 and a molecular weight of 1049.57 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;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-tetrahydrothieno[2,3-c]azepin-8-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;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-tetrahydrothieno[2,3-c]azepin-8-one
• PubChem CID: 158665331
• Molecular Formula: C57H44Cl3N5O3S3
• Molecular Weight: 1049.57 g/mol
• Exact Mass: 1047.17
• IUPAC Name: 4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;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-tetrahydrothieno[2,3-c]azepin-8-one
• SMILES: O=C1CCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1NCCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.ON=C1CCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21
• InChI: InChI=1S/2C19H15ClN2OS.C19H14ClNOS/c20-14-3-1-12(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/h1-6,8-9,11,15H,7,10H2,(H,22,23);1-4,7-11,15,23H,5-6H2;1-4,7-11,15H,5-6H2
• InChIKey: IDGWMSFPDILNFX-UHFFFAOYSA-N
• XLogP: 15.87
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.57
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;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-tetrahydrothieno[2,3-c]azepin-8-one (CID 158665331) is 4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;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-tetrahydrothieno[2,3-c]azepin-8-one.

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

The canonical SMILES for 4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;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-tetrahydrothieno[2,3-c]azepin-8-one is O=C1CCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.O=C1NCCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.ON=C1CCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.

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

The InChIKey is IDGWMSFPDILNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15ClN2OS.C19H14ClNOS/c20-14-3-1-12(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/h1-6,8-9,11,15H,7,10H2,(H,22,23);1-4,7-11,15,23H,5-6H2;1-4,7-11,15H,5-6H2.

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

4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;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-tetrahydrothieno[2,3-c]azepin-8-one has a molecular weight of 1049.57 g/mol, XLogP of 15.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one;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-tetrahydrothieno[2,3-c]azepin-8-one is sourced from PubChem (CID 158665331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).