N,N-dimethyl-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

C40H35N7O5S4 — CID 159629055

About N,N-dimethyl-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,N-dimethyl-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 159629055) has the molecular formula C40H35N7O5S4 and a molecular weight of 822.03 g/mol. Its IUPAC name is N,N-dimethyl-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,N-dimethyl-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: 159629055
• Molecular Formula: C40H35N7O5S4
• Molecular Weight: 822.03 g/mol
• Exact Mass: 821.16
• IUPAC Name: N,N-dimethyl-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: CN(C)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)SC(=O)C5)c23)C1.O=C1Cc2ccc(Nc3ncnc4sc5c(c34)CCC(C(=O)O)C5)cc2S1
• InChI: InChI=1S/C21H20N4O2S2.C19H15N3O3S2/c1-25(2)21(27)12-4-6-14-16(7-12)29-20-18(14)19(22-10-23-20)24-13-5-3-11-8-17(26)28-15(11)9-13;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/h3,5,9-10,12H,4,6-8H2,1-2H3,(H,22,23,24);1,3,7-8,10H,2,4-6H2,(H,24,25)(H,20,21,22)
• InChIKey: MOWPAFGUACPPJW-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 167.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.03
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
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,N-dimethyl-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,N-dimethyl-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 159629055) is N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-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 CN(C)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)SC(=O)C5)c23)C1.O=C1Cc2ccc(Nc3ncnc4sc5c(c34)CCC(C(=O)O)C5)cc2S1.

What is the InChIKey of N,N-dimethyl-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 MOWPAFGUACPPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2.C19H15N3O3S2/c1-25(2)21(27)12-4-6-14-16(7-12)29-20-18(14)19(22-10-23-20)24-13-5-3-11-8-17(26)28-15(11)9-13;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/h3,5,9-10,12H,4,6-8H2,1-2H3,(H,22,23,24);1,3,7-8,10H,2,4-6H2,(H,24,25)(H,20,21,22).

What are the key properties of N,N-dimethyl-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,N-dimethyl-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 822.03 g/mol, XLogP of 7.60, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-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 159629055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).