N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate

C58H50Cl2N16O10S6 — CID 158341003

About N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate

N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate (PubChem CID 158341003) has the molecular formula C58H50Cl2N16O10S6 and a molecular weight of 1394.45 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate
• PubChem CID: 158341003
• Molecular Formula: C58H50Cl2N16O10S6
• Molecular Weight: 1394.45 g/mol
• Exact Mass: 1392.16
• IUPAC Name: N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate
• SMILES: CNc1nccc(-c2cc(O)c(C(=O)Nc3nc4c(Cl)cccc4s3)s2)n1.CNc1nccc(-c2cc(OC)c(C(=O)Nc3nc4c(Cl)cccc4s3)s2)n1.CNc1nccc(-c2cc(OC)c(C(=O)O)s2)n1.CNc1nccc(-c2cc(OC)c(C(=O)OC)s2)n1
• InChI: InChI=1S/C18H14ClN5O2S2.C17H12ClN5O2S2.C12H13N3O3S.C11H11N3O3S/c1-20-17-21-7-6-10(22-17)13-8-11(26-2)15(27-13)16(25)24-18-23-14-9(19)4-3-5-12(14)28-18;1-19-16-20-6-5-9(21-16)12-7-10(24)14(26-12)15(25)23-17-22-13-8(18)3-2-4-11(13)27-17;1-13-12-14-5-4-7(15-12)9-6-8(17-2)10(19-9)11(16)18-3;1-12-11-13-4-3-6(14-11)8-5-7(17-2)9(18-8)10(15)16/h3-8H,1-2H3,(H,20,21,22)(H,23,24,25);2-7,24H,1H3,(H,19,20,21)(H,22,23,25);4-6H,1-3H3,(H,13,14,15);3-5H,1-2H3,(H,15,16)(H,12,13,14)
• InChIKey: GRDSIBSFQDSDKO-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 346.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1394.45
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate?

The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate (CID 158341003) is N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate.

What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate?

The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate is CNc1nccc(-c2cc(O)c(C(=O)Nc3nc4c(Cl)cccc4s3)s2)n1.CNc1nccc(-c2cc(OC)c(C(=O)Nc3nc4c(Cl)cccc4s3)s2)n1.CNc1nccc(-c2cc(OC)c(C(=O)O)s2)n1.CNc1nccc(-c2cc(OC)c(C(=O)OC)s2)n1.

What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate?

The InChIKey is GRDSIBSFQDSDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S2.C17H12ClN5O2S2.C12H13N3O3S.C11H11N3O3S/c1-20-17-21-7-6-10(22-17)13-8-11(26-2)15(27-13)16(25)24-18-23-14-9(19)4-3-5-12(14)28-18;1-19-16-20-6-5-9(21-16)12-7-10(24)14(26-12)15(25)23-17-22-13-8(18)3-2-4-11(13)27-17;1-13-12-14-5-4-7(15-12)9-6-8(17-2)10(19-9)11(16)18-3;1-12-11-13-4-3-6(14-11)8-5-7(17-2)9(18-8)10(15)16/h3-8H,1-2H3,(H,20,21,22)(H,23,24,25);2-7,24H,1H3,(H,19,20,21)(H,22,23,25);4-6H,1-3H3,(H,13,14,15);3-5H,1-2H3,(H,15,16)(H,12,13,14).

What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate?

N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate has a molecular weight of 1394.45 g/mol, XLogP of 13.23, 17 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide;3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid;methyl 3-methoxy-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 158341003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).