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

C27H30N6O2S — CID 1074136

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

3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1074136) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 1074136
• Molecular Formula: C27H30N6O2S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1
• InChI: InChI=1S/C27H30N6O2S/c1-5-27(3,4)33-25(29-30-31-33)24(22-15-19-14-18(2)10-11-23(19)28-26(22)34)32(16-20-8-6-12-35-20)17-21-9-7-13-36-21/h6-15,24H,5,16-17H2,1-4H3,(H,28,34)/t24-/m0/s1
• InChIKey: ICKKDSGXAVBURZ-DEOSSOPVSA-N
• XLogP: 5.41
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 1074136) is 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1.

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

The InChIKey is ICKKDSGXAVBURZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-5-27(3,4)33-25(29-30-31-33)24(22-15-19-14-18(2)10-11-23(19)28-26(22)34)32(16-20-8-6-12-35-20)17-21-9-7-13-36-21/h6-15,24H,5,16-17H2,1-4H3,(H,28,34)/t24-/m0/s1.

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

3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 502.64 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1074136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).