4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

C31H28N6O4S2 — CID 23997637

IUPAC4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s1)C(N)=C(C#N)C2/C=C/c1ccccc1
InChIInChI=1S/C31H28N6O4S2/c1-31(2)14-23-26(24(38)15-31)21(13-8-18-6-4-3-5-7-18)22(16-32)27(33)37(23)29-35-36-30(43-29)42-17-25(39)34-20-11-9-19(10-12-20)28(40)41/h3-13,21H,14-15,17,33H2,1-2H3,(H,34,39)(H,40,41)/b13-8+
InChIKeyUOSCCSXMNOQRMM-MDWZMJQESA-N
MW612.74 g/mol
LogP5.45
Rot. Bonds8

About 4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 23997637) has the molecular formula C31H28N6O4S2 and a molecular weight of 612.74 g/mol. Its IUPAC name is 4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID23997637
Molecular FormulaC31H28N6O4S2
Molecular Weight612.74 g/mol
Exact Mass612.16
IUPAC Name4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s1)C(N)=C(C#N)C2/C=C/c1ccccc1
InChIInChI=1S/C31H28N6O4S2/c1-31(2)14-23-26(24(38)15-31)21(13-8-18-6-4-3-5-7-18)22(16-32)27(33)37(23)29-35-36-30(43-29)42-17-25(39)34-20-11-9-19(10-12-20)28(40)41/h3-13,21H,14-15,17,33H2,1-2H3,(H,34,39)(H,40,41)/b13-8+
InChIKeyUOSCCSXMNOQRMM-MDWZMJQESA-N
XLogP5.45
TPSA162.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 23942023
2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 23771838
4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 23800984
2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 23742560
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
2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 23942004
2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 23858167
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-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 23913971
2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 23742682
3-[[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]acetyl]amino]benzoic acid
CID 23829811
2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 23997546

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 23997637) is 4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s1)C(N)=C(C#N)C2/C=C/c1ccccc1.
What is the InChIKey of 4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is UOSCCSXMNOQRMM-MDWZMJQESA-N. The full InChI is InChI=1S/C31H28N6O4S2/c1-31(2)14-23-26(24(38)15-31)21(13-8-18-6-4-3-5-7-18)22(16-32)27(33)37(23)29-35-36-30(43-29)42-17-25(39)34-20-11-9-19(10-12-20)28(40)41/h3-13,21H,14-15,17,33H2,1-2H3,(H,34,39)(H,40,41)/b13-8+.
What are the key properties of 4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 612.74 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 23997637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).