N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C22H18F2N2O4S2 — CID 46530638

About N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 46530638) has the molecular formula C22H18F2N2O4S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 46530638
• Molecular Formula: C22H18F2N2O4S2
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.07
• IUPAC Name: N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2oc3ccccc3c2CSc2nc(C)cs2)cc1OC(F)F
• InChI: InChI=1S/C22H18F2N2O4S2/c1-12-10-31-22(25-12)32-11-15-14-5-3-4-6-16(14)29-19(15)20(27)26-13-7-8-17(28-2)18(9-13)30-21(23)24/h3-10,21H,11H2,1-2H3,(H,26,27)
• InChIKey: QINCRHLNUMARTB-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 46530638) is N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is COc1ccc(NC(=O)c2oc3ccccc3c2CSc2nc(C)cs2)cc1OC(F)F.

What is the InChIKey of N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The InChIKey is QINCRHLNUMARTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4S2/c1-12-10-31-22(25-12)32-11-15-14-5-3-4-6-16(14)29-19(15)20(27)26-13-7-8-17(28-2)18(9-13)30-21(23)24/h3-10,21H,11H2,1-2H3,(H,26,27).

What are the key properties of N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 46530638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).