4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C40H34F3N9O5S2 — CID 159344574

About 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 159344574) has the molecular formula C40H34F3N9O5S2 and a molecular weight of 841.90 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 159344574
• Molecular Formula: C40H34F3N9O5S2
• Molecular Weight: 841.90 g/mol
• Exact Mass: 841.21
• IUPAC Name: 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• SMILES: O=C1Cc2ccc(Nc3ncnc4[nH]c5c(c34)CC(C(=O)NCC(F)(F)F)CC5)cc2S1.O=C1Cc2ccc(Nc3ncnc4[nH]c5c(c34)CC(C(=O)O)CC5)cc2S1
• InChI: InChI=1S/C21H18F3N5O2S.C19H16N4O3S/c22-21(23,24)8-25-20(31)11-2-4-14-13(5-11)17-18(26-9-27-19(17)29-14)28-12-3-1-10-6-16(30)32-15(10)7-12;24-15-6-9-1-3-11(7-14(9)27-15)22-17-16-12-5-10(19(25)26)2-4-13(12)23-18(16)21-8-20-17/h1,3,7,9,11H,2,4-6,8H2,(H,25,31)(H2,26,27,28,29);1,3,7-8,10H,2,4-6H2,(H,25,26)(H2,20,21,22,23)
• InChIKey: LGODFRHYSCBTBH-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 207.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	841.90
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 159344574) is 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is O=C1Cc2ccc(Nc3ncnc4[nH]c5c(c34)CC(C(=O)NCC(F)(F)F)CC5)cc2S1.O=C1Cc2ccc(Nc3ncnc4[nH]c5c(c34)CC(C(=O)O)CC5)cc2S1.

What is the InChIKey of 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is LGODFRHYSCBTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S.C19H16N4O3S/c22-21(23,24)8-25-20(31)11-2-4-14-13(5-11)17-18(26-9-27-19(17)29-14)28-12-3-1-10-6-16(30)32-15(10)7-12;24-15-6-9-1-3-11(7-14(9)27-15)22-17-16-12-5-10(19(25)26)2-4-13(12)23-18(16)21-8-20-17/h1,3,7,9,11H,2,4-6,8H2,(H,25,31)(H2,26,27,28,29);1,3,7-8,10H,2,4-6H2,(H,25,26)(H2,20,21,22,23).

What are the key properties of 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 841.90 g/mol, XLogP of 6.73, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 159344574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).