(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C21H16ClNO2S2 — CID 16577039

About (5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 16577039) has the molecular formula C21H16ClNO2S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

• Compound Name: (5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
• PubChem CID: 16577039
• Molecular Formula: C21H16ClNO2S2
• Molecular Weight: 413.95 g/mol
• Exact Mass: 413.03
• IUPAC Name: (5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
• SMILES: Cc1c(C(=O)N2CCc3sccc3C2c2cccs2)oc2ccc(Cl)cc12
• InChI: InChI=1S/C21H16ClNO2S2/c1-12-15-11-13(22)4-5-16(15)25-20(12)21(24)23-8-6-17-14(7-10-27-17)19(23)18-3-2-9-26-18/h2-5,7,9-11,19H,6,8H2,1H3
• InChIKey: XXZKWBZJLKBVGA-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.95
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

The IUPAC name of (5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 16577039) is (5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

What is the SMILES notation for (5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

The canonical SMILES for (5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is Cc1c(C(=O)N2CCc3sccc3C2c2cccs2)oc2ccc(Cl)cc12.

What is the InChIKey of (5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

The InChIKey is XXZKWBZJLKBVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2S2/c1-12-15-11-13(22)4-5-16(15)25-20(12)21(24)23-8-6-17-14(7-10-27-17)19(23)18-3-2-9-26-18/h2-5,7,9-11,19H,6,8H2,1H3.

What are the key properties of (5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 413.95 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 16577039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).