2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile

C27H25N5OS2 — CID 21232366

IUPAC2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3)s1)C(N)=C(C#N)C2c1ccccc1
InChIInChI=1S/C27H25N5OS2/c1-27(2)13-20-23(21(33)14-27)22(18-11-7-4-8-12-18)19(15-28)24(29)32(20)25-30-31-26(35-25)34-16-17-9-5-3-6-10-17/h3-12,22H,13-14,16,29H2,1-2H3
InChIKeyKVGFETGGRTWASC-UHFFFAOYSA-N
MW499.67 g/mol
LogP5.77
Rot. Bonds5

About 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 21232366) has the molecular formula C27H25N5OS2 and a molecular weight of 499.67 g/mol. Its IUPAC name is 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID21232366
Molecular FormulaC27H25N5OS2
Molecular Weight499.67 g/mol
Exact Mass499.15
IUPAC Name2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3)s1)C(N)=C(C#N)C2c1ccccc1
InChIInChI=1S/C27H25N5OS2/c1-27(2)13-20-23(21(33)14-27)22(18-11-7-4-8-12-18)19(15-28)24(29)32(20)25-30-31-26(35-25)34-16-17-9-5-3-6-10-17/h3-12,22H,13-14,16,29H2,1-2H3
InChIKeyKVGFETGGRTWASC-UHFFFAOYSA-N
XLogP5.77
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23858025
2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23858028
2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23913844
2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 21232383
2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23857996
2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23857989
2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4916430
2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23885950
N-(4-acetamidophenyl)-2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23941992
2-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 23858090
2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23858010
2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 23742548

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 21232366) is 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3)s1)C(N)=C(C#N)C2c1ccccc1.
What is the InChIKey of 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is KVGFETGGRTWASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5OS2/c1-27(2)13-20-23(21(33)14-27)22(18-11-7-4-8-12-18)19(15-28)24(29)32(20)25-30-31-26(35-25)34-16-17-9-5-3-6-10-17/h3-12,22H,13-14,16,29H2,1-2H3.
What are the key properties of 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 499.67 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 21232366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).