2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C27H31N3O2S — CID 5244211

IUPAC2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)C(c3ccc(C(C)(C)C)s3)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C27H31N3O2S/c1-26(2,3)22-12-11-21(33-22)23-18(15-28)25(29)30(16-7-9-17(32-6)10-8-16)19-13-27(4,5)14-20(31)24(19)23/h7-12,23H,13-14,29H2,1-6H3
InChIKeyYSGJICMERDHBRE-UHFFFAOYSA-N
MW461.63 g/mol
LogP6.00
Rot. Bonds3

About 2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 5244211) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID5244211
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)C(c3ccc(C(C)(C)C)s3)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C27H31N3O2S/c1-26(2,3)22-12-11-21(33-22)23-18(15-28)25(29)30(16-7-9-17(32-6)10-8-16)19-13-27(4,5)14-20(31)24(19)23/h7-12,23H,13-14,29H2,1-6H3
InChIKeyYSGJICMERDHBRE-UHFFFAOYSA-N
XLogP6.00
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 5244211) is 2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(N2C(N)=C(C#N)C(c3ccc(C(C)(C)C)s3)C3=C2CC(C)(C)CC3=O)cc1.
What is the InChIKey of 2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is YSGJICMERDHBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-26(2,3)22-12-11-21(33-22)23-18(15-28)25(29)30(16-7-9-17(32-6)10-8-16)19-13-27(4,5)14-20(31)24(19)23/h7-12,23H,13-14,29H2,1-6H3.
What are the key properties of 2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 461.63 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 5244211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).