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

C28H31ClN4O4S3 — CID 16806430

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

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride (PubChem CID 16806430) has the molecular formula C28H31ClN4O4S3 and a molecular weight of 619.23 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-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;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-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
• PubChem CID: 16806430
• Molecular Formula: C28H31ClN4O4S3
• Molecular Weight: 619.23 g/mol
• Exact Mass: 618.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
• SMILES: CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(C)C4)cc2)CC(C)O1.Cl
• InChI: InChI=1S/C28H30N4O4S3.ClH/c1-17-14-32(15-18(2)36-17)39(34,35)20-10-8-19(9-11-20)26(33)30-28-25(21-12-13-31(3)16-24(21)38-28)27-29-22-6-4-5-7-23(22)37-27;/h4-11,17-18H,12-16H2,1-3H3,(H,30,33);1H
• InChIKey: UQYARIFCWQZKPU-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.23
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
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-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;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-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride (CID 16806430) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;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-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;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-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride is CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(C)C4)cc2)CC(C)O1.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-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride?

The InChIKey is UQYARIFCWQZKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S3.ClH/c1-17-14-32(15-18(2)36-17)39(34,35)20-10-8-19(9-11-20)26(33)30-28-25(21-12-13-31(3)16-24(21)38-28)27-29-22-6-4-5-7-23(22)37-27;/h4-11,17-18H,12-16H2,1-3H3,(H,30,33);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-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride?

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 619.23 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 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-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 16806430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).