4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C39H47ClN10O7S3 — CID 160910819

About 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 160910819) has the molecular formula C39H47ClN10O7S3 and a molecular weight of 899.52 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 160910819
• Molecular Formula: C39H47ClN10O7S3
• Molecular Weight: 899.52 g/mol
• Exact Mass: 898.25
• IUPAC Name: 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• SMILES: COc1cc2nc(C)sc2cc1Nc1ncnc2[nH]c3c(c12)CC(C(=O)NCCCS(C)(=O)=O)CC3.CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Cl)c3c2C1
• InChI: InChI=1S/C24H28N6O4S2.C15H19ClN4O3S/c1-13-28-18-10-19(34-2)17(11-20(18)35-13)30-23-21-15-9-14(24(31)25-7-4-8-36(3,32)33)5-6-16(15)29-22(21)26-12-27-23;1-24(22,23)6-2-5-17-15(21)9-3-4-11-10(7-9)12-13(16)18-8-19-14(12)20-11/h10-12,14H,4-9H2,1-3H3,(H,25,31)(H2,26,27,29,30);8-9H,2-7H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: SQTFRCHGODUJGT-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 243.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.52
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 160910819) is 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is COc1cc2nc(C)sc2cc1Nc1ncnc2[nH]c3c(c12)CC(C(=O)NCCCS(C)(=O)=O)CC3.CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Cl)c3c2C1.

What is the InChIKey of 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is SQTFRCHGODUJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S2.C15H19ClN4O3S/c1-13-28-18-10-19(34-2)17(11-20(18)35-13)30-23-21-15-9-14(24(31)25-7-4-8-36(3,32)33)5-6-16(15)29-22(21)26-12-27-23;1-24(22,23)6-2-5-17-15(21)9-3-4-11-10(7-9)12-13(16)18-8-19-14(12)20-11/h10-12,14H,4-9H2,1-3H3,(H,25,31)(H2,26,27,29,30);8-9H,2-7H2,1H3,(H,17,21)(H,18,19,20).

What are the key properties of 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 899.52 g/mol, XLogP of 4.55, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 160910819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).