2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C26H27N7O2S2 — CID 5296127

About 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 5296127) has the molecular formula C26H27N7O2S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 5296127
• Molecular Formula: C26H27N7O2S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.17
• IUPAC Name: 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COc1ccc(N2C(N)=C(C#N)C(c3cc(CSc4nnnn4C)cs3)C3=C2CC(C)(C)CC3=O)cc1
• InChI: InChI=1S/C26H27N7O2S2/c1-26(2)10-19-23(20(34)11-26)22(21-9-15(13-36-21)14-37-25-29-30-31-32(25)3)18(12-27)24(28)33(19)16-5-7-17(35-4)8-6-16/h5-9,13,22H,10-11,14,28H2,1-4H3
• InChIKey: IGCJKMYFBMHZPK-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 5296127) is 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(N2C(N)=C(C#N)C(c3cc(CSc4nnnn4C)cs3)C3=C2CC(C)(C)CC3=O)cc1.

What is the InChIKey of 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is IGCJKMYFBMHZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S2/c1-26(2)10-19-23(20(34)11-26)22(21-9-15(13-36-21)14-37-25-29-30-31-32(25)3)18(12-27)24(28)33(19)16-5-7-17(35-4)8-6-16/h5-9,13,22H,10-11,14,28H2,1-4H3.

What are the key properties of 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 533.68 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 5296127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).