N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride

C29H27ClN4O4S3 — CID 121045278

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 121045278) has the molecular formula C29H27ClN4O4S3 and a molecular weight of 627.21 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 121045278
• Molecular Formula: C29H27ClN4O4S3
• Molecular Weight: 627.21 g/mol
• Exact Mass: 626.09
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(C)C4)cc2)cc1.Cl
• InChI: InChI=1S/C29H26N4O4S3.ClH/c1-33-16-15-22-25(17-33)39-29(26(22)28-30-23-5-3-4-6-24(23)38-28)31-27(34)18-7-9-19(10-8-18)32-40(35,36)21-13-11-20(37-2)12-14-21;/h3-14,32H,15-17H2,1-2H3,(H,31,34);1H
• InChIKey: QRTFCTVETIURQK-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.21
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride (CID 121045278) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(C)C4)cc2)cc1.Cl.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride?

The InChIKey is QRTFCTVETIURQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S3.ClH/c1-33-16-15-22-25(17-33)39-29(26(22)28-30-23-5-3-4-6-24(23)38-28)31-27(34)18-7-9-19(10-8-18)32-40(35,36)21-13-11-20(37-2)12-14-21;/h3-14,32H,15-17H2,1-2H3,(H,31,34);1H.

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride?

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 627.21 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 121045278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).