4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C40H32F3N7O5S4 — CID 160853994

About 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 160853994) has the molecular formula C40H32F3N7O5S4 and a molecular weight of 876.00 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 160853994
• Molecular Formula: C40H32F3N7O5S4
• Molecular Weight: 876.00 g/mol
• Exact Mass: 875.13
• IUPAC Name: 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: O=C1Cc2ccc(Nc3ncnc4sc5c(c34)CCC(C(=O)NCC(F)(F)F)C5)cc2S1.O=C1Cc2ccc(Nc3ncnc4sc5c(c34)CCC(C(=O)O)C5)cc2S1
• InChI: InChI=1S/C21H17F3N4O2S2.C19H15N3O3S2/c22-21(23,24)8-25-19(30)11-2-4-13-15(5-11)32-20-17(13)18(26-9-27-20)28-12-3-1-10-6-16(29)31-14(10)7-12;23-15-6-9-1-3-11(7-13(9)26-15)22-17-16-12-4-2-10(19(24)25)5-14(12)27-18(16)21-8-20-17/h1,3,7,9,11H,2,4-6,8H2,(H,25,30)(H,26,27,28);1,3,7-8,10H,2,4-6H2,(H,24,25)(H,20,21,22)
• InChIKey: SJPYYWJXEVUFAC-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 176.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.00
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 160853994) is 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is O=C1Cc2ccc(Nc3ncnc4sc5c(c34)CCC(C(=O)NCC(F)(F)F)C5)cc2S1.O=C1Cc2ccc(Nc3ncnc4sc5c(c34)CCC(C(=O)O)C5)cc2S1.

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

The InChIKey is SJPYYWJXEVUFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S2.C19H15N3O3S2/c22-21(23,24)8-25-19(30)11-2-4-13-15(5-11)32-20-17(13)18(26-9-27-20)28-12-3-1-10-6-16(29)31-14(10)7-12;23-15-6-9-1-3-11(7-13(9)26-15)22-17-16-12-4-2-10(19(24)25)5-14(12)27-18(16)21-8-20-17/h1,3,7,9,11H,2,4-6,8H2,(H,25,30)(H,26,27,28);1,3,7-8,10H,2,4-6H2,(H,24,25)(H,20,21,22).

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

4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 876.00 g/mol, XLogP of 8.19, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 160853994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).