methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate

C18H16N4O4S2 — CID 30749165

About methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 30749165) has the molecular formula C18H16N4O4S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate
• PubChem CID: 30749165
• Molecular Formula: C18H16N4O4S2
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.06
• IUPAC Name: methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)nc1
• InChI: InChI=1S/C18H16N4O4S2/c1-10(23)19-8-12-4-6-15(28-12)14-9-27-18(21-14)22-16(24)13-5-3-11(7-20-13)17(25)26-2/h3-7,9H,8H2,1-2H3,(H,19,23)(H,21,22,24)
• InChIKey: HJXSHVPGJGUVQJ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate (CID 30749165) is methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)nc1.

What is the InChIKey of methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate?

The InChIKey is HJXSHVPGJGUVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S2/c1-10(23)19-8-12-4-6-15(28-12)14-9-27-18(21-14)22-16(24)13-5-3-11(7-20-13)17(25)26-2/h3-7,9H,8H2,1-2H3,(H,19,23)(H,21,22,24).

What are the key properties of methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate?

methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 30749165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).