N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C18H16ClN7O3S3 — CID 66663115

About N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 66663115) has the molecular formula C18H16ClN7O3S3 and a molecular weight of 510.03 g/mol. Its IUPAC name is N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 66663115
• Molecular Formula: C18H16ClN7O3S3
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.02
• IUPAC Name: N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)N(C)Cc2nsc(NC(=O)NCc3ccc(Cl)s3)n2)sc2nc[nH]c(=O)c12
• InChI: InChI=1S/C18H16ClN7O3S3/c1-8-12-14(27)21-7-22-15(12)31-13(8)16(28)26(2)6-11-23-18(32-25-11)24-17(29)20-5-9-3-4-10(19)30-9/h3-4,7H,5-6H2,1-2H3,(H,21,22,27)(H2,20,23,24,25,29)
• InChIKey: XXQAVNZXIFDLDB-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 66663115) is N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)Cc2nsc(NC(=O)NCc3ccc(Cl)s3)n2)sc2nc[nH]c(=O)c12.

What is the InChIKey of N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is XXQAVNZXIFDLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O3S3/c1-8-12-14(27)21-7-22-15(12)31-13(8)16(28)26(2)6-11-23-18(32-25-11)24-17(29)20-5-9-3-4-10(19)30-9/h3-4,7H,5-6H2,1-2H3,(H,21,22,27)(H2,20,23,24,25,29).

What are the key properties of N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 510.03 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 66663115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).