5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide

C17H12ClN5O2S2 — CID 59857140

About 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide

5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide (PubChem CID 59857140) has the molecular formula C17H12ClN5O2S2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 59857140
• Molecular Formula: C17H12ClN5O2S2
• Molecular Weight: 417.90 g/mol
• Exact Mass: 417.01
• IUPAC Name: 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
• SMILES: Nc1nccc(-c2ccc(C(=O)Nc3nc4c(Cl)cc(CO)cc4s3)s2)n1
• InChI: InChI=1S/C17H12ClN5O2S2/c18-9-5-8(7-24)6-13-14(9)22-17(27-13)23-15(25)12-2-1-11(26-12)10-3-4-20-16(19)21-10/h1-6,24H,7H2,(H2,19,20,21)(H,22,23,25)
• InChIKey: ODNWBUAWVNJCIX-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.90
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide (CID 59857140) is 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide is Nc1nccc(-c2ccc(C(=O)Nc3nc4c(Cl)cc(CO)cc4s3)s2)n1.

What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is ODNWBUAWVNJCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2S2/c18-9-5-8(7-24)6-13-14(9)22-17(27-13)23-15(25)12-2-1-11(26-12)10-3-4-20-16(19)21-10/h1-6,24H,7H2,(H2,19,20,21)(H,22,23,25).

What are the key properties of 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide?

5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 417.90 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminopyrimidin-4-yl)-N-[4-chloro-6-(hydroxymethyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59857140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).