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

C26H28N6O3S — CID 28608218

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

3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 28608218) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 28608218
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)Cc3cccs3)cc2c1
• InChI: InChI=1S/C26H28N6O3S/c1-26(2,3)32-24(28-29-30-32)23(21-14-17-13-18(34-4)9-10-22(17)27-25(21)33)31(15-19-7-5-11-35-19)16-20-8-6-12-36-20/h5-14,23H,15-16H2,1-4H3,(H,27,33)/t23-/m1/s1
• InChIKey: UBVSQSULGZWQBE-HSZRJFAPSA-N
• XLogP: 4.72
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 28608218) is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

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

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

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

The InChIKey is UBVSQSULGZWQBE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-26(2,3)32-24(28-29-30-32)23(21-14-17-13-18(34-4)9-10-22(17)27-25(21)33)31(15-19-7-5-11-35-19)16-20-8-6-12-36-20/h5-14,23H,15-16H2,1-4H3,(H,27,33)/t23-/m1/s1.

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

3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 504.62 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 28608218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).