N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C21H14N4O2S2 — CID 46974338

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46974338) has the molecular formula C21H14N4O2S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 46974338
• Molecular Formula: C21H14N4O2S2
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.06
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)sc2nc[nH]c(=O)c12
• InChI: InChI=1S/C21H14N4O2S2/c1-11-16-18(26)22-10-23-21(16)29-17(11)19(27)24-13-6-4-5-12(9-13)20-25-14-7-2-3-8-15(14)28-20/h2-10H,1H3,(H,24,27)(H,22,23,26)
• InChIKey: XOUCPAOUKQIZSG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 46974338) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)sc2nc[nH]c(=O)c12.

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

The InChIKey is XOUCPAOUKQIZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S2/c1-11-16-18(26)22-10-23-21(16)29-17(11)19(27)24-13-6-4-5-12(9-13)20-25-14-7-2-3-8-15(14)28-20/h2-10H,1H3,(H,24,27)(H,22,23,26).

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

N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46974338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).