3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

C27H28N6O4S — CID 1173679

About 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1173679) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 1173679
• Molecular Formula: C27H28N6O4S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.19
• IUPAC Name: 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N(Cc3ccco3)Cc3cccs3)cc2c1
• InChI: InChI=1S/C27H28N6O4S/c1-35-19-8-9-24-18(13-19)14-23(27(34)28-24)25(26-29-30-31-33(26)16-21-6-3-11-37-21)32(15-20-5-2-10-36-20)17-22-7-4-12-38-22/h2,4-5,7-10,12-14,21,25H,3,6,11,15-17H2,1H3,(H,28,34)/t21-,25+/m1/s1
• InChIKey: MEKAZHITJKFCJV-BWKNWUBXSA-N
• XLogP: 4.15
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (CID 1173679) is 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N(Cc3ccco3)Cc3cccs3)cc2c1.

What is the InChIKey of 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The InChIKey is MEKAZHITJKFCJV-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-35-19-8-9-24-18(13-19)14-23(27(34)28-24)25(26-29-30-31-33(26)16-21-6-3-11-37-21)32(15-20-5-2-10-36-20)17-22-7-4-12-38-22/h2,4-5,7-10,12-14,21,25H,3,6,11,15-17H2,1H3,(H,28,34)/t21-,25+/m1/s1.

What are the key properties of 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?

3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 532.63 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1173679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).