N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide

C30H30N6O3S3 — CID 4143756

About N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide (PubChem CID 4143756) has the molecular formula C30H30N6O3S3 and a molecular weight of 618.81 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide
• PubChem CID: 4143756
• Molecular Formula: C30H30N6O3S3
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.15
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide
• SMILES: CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C30H30N6O3S3/c1-20(2)35-18-13-23-26(19-35)41-30(27(23)29-33-24-7-3-4-8-25(24)40-29)34-28(37)21-9-11-22(12-10-21)42(38,39)36(16-5-14-31)17-6-15-32/h3-4,7-12,20H,5-6,13,16-19H2,1-2H3,(H,34,37)
• InChIKey: GOCXOQFBZLPUKU-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 130.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide (CID 4143756) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide is CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide?

The InChIKey is GOCXOQFBZLPUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3S3/c1-20(2)35-18-13-23-26(19-35)41-30(27(23)29-33-24-7-3-4-8-25(24)40-29)34-28(37)21-9-11-22(12-10-21)42(38,39)36(16-5-14-31)17-6-15-32/h3-4,7-12,20H,5-6,13,16-19H2,1-2H3,(H,34,37).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide has a molecular weight of 618.81 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide is sourced from PubChem (CID 4143756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).