4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C22H19N5OS3 — CID 45243788

About 4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 45243788) has the molecular formula C22H19N5OS3 and a molecular weight of 465.63 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 45243788
• Molecular Formula: C22H19N5OS3
• Molecular Weight: 465.63 g/mol
• Exact Mass: 465.08
• IUPAC Name: 4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NC(C)c2nccs2)sc2ncnc(NCc3cc4ccccc4s3)c12
• InChI: InChI=1S/C22H19N5OS3/c1-12-17-19(24-10-15-9-14-5-3-4-6-16(14)30-15)25-11-26-22(17)31-18(12)20(28)27-13(2)21-23-7-8-29-21/h3-9,11,13H,10H2,1-2H3,(H,27,28)(H,24,25,26)
• InChIKey: APLFGICGUZHURX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 45243788) is 4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC(C)c2nccs2)sc2ncnc(NCc3cc4ccccc4s3)c12.

What is the InChIKey of 4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is APLFGICGUZHURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS3/c1-12-17-19(24-10-15-9-14-5-3-4-6-16(14)30-15)25-11-26-22(17)31-18(12)20(28)27-13(2)21-23-7-8-29-21/h3-9,11,13H,10H2,1-2H3,(H,27,28)(H,24,25,26).

What are the key properties of 4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 465.63 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 45243788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).