N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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

C42H37N7O5S4 — CID 161200081

About N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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

N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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 (PubChem CID 161200081) has the molecular formula C42H37N7O5S4 and a molecular weight of 848.07 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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
• PubChem CID: 161200081
• Molecular Formula: C42H37N7O5S4
• Molecular Weight: 848.07 g/mol
• Exact Mass: 847.17
• IUPAC Name: N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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
• SMILES: O=C1Cc2ccc(Nc3ncnc4sc5c(c34)CCC(C(=O)NCC3CC3)C5)cc2S1.O=C1Cc2ccc(Nc3ncnc4sc5c(c34)CCC(C(=O)O)C5)cc2S1
• InChI: InChI=1S/C23H22N4O2S2.C19H15N3O3S2/c28-19-8-13-3-5-15(9-17(13)30-19)27-21-20-16-6-4-14(22(29)24-10-12-1-2-12)7-18(16)31-23(20)26-11-25-21;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/h3,5,9,11-12,14H,1-2,4,6-8,10H2,(H,24,29)(H,25,26,27);1,3,7-8,10H,2,4-6H2,(H,24,25)(H,20,21,22)
• InChIKey: UUVZJVHTXHASNJ-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 176.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.07
LogP ≤ 5	8.04
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 N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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?

The IUPAC name of N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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 (CID 161200081) is N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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.

What is the SMILES notation for N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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?

The canonical SMILES for N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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 is O=C1Cc2ccc(Nc3ncnc4sc5c(c34)CCC(C(=O)NCC3CC3)C5)cc2S1.O=C1Cc2ccc(Nc3ncnc4sc5c(c34)CCC(C(=O)O)C5)cc2S1.

What is the InChIKey of N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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?

The InChIKey is UUVZJVHTXHASNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2.C19H15N3O3S2/c28-19-8-13-3-5-15(9-17(13)30-19)27-21-20-16-6-4-14(22(29)24-10-12-1-2-12)7-18(16)31-23(20)26-11-25-21;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/h3,5,9,11-12,14H,1-2,4,6-8,10H2,(H,24,29)(H,25,26,27);1,3,7-8,10H,2,4-6H2,(H,24,25)(H,20,21,22).

What are the key properties of N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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?

N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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 has a molecular weight of 848.07 g/mol, XLogP of 8.04, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-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 is sourced from PubChem (CID 161200081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).