2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide

C27H25ClN6O4S3 — CID 23941994

IUPAC2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
SMILESCOc1cc(OC)c(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(C)s4)C4=C3CCCC4=O)s2)cc1Cl
InChIInChI=1S/C27H25ClN6O4S3/c1-13-7-8-21(40-13)23-14(11-29)25(30)34(17-5-4-6-18(35)24(17)23)26-32-33-27(41-26)39-12-22(36)31-16-9-15(28)19(37-2)10-20(16)38-3/h7-10,23H,4-6,12,30H2,1-3H3,(H,31,36)
InChIKeyAIRSFNITYWBPRN-UHFFFAOYSA-N
MW629.19 g/mol
LogP5.61
Rot. Bonds8

About 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide

2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide (PubChem CID 23941994) has the molecular formula C27H25ClN6O4S3 and a molecular weight of 629.19 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
PubChem CID23941994
Molecular FormulaC27H25ClN6O4S3
Molecular Weight629.19 g/mol
Exact Mass628.08
IUPAC Name2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
SMILESCOc1cc(OC)c(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(C)s4)C4=C3CCCC4=O)s2)cc1Cl
InChIInChI=1S/C27H25ClN6O4S3/c1-13-7-8-21(40-13)23-14(11-29)25(30)34(17-5-4-6-18(35)24(17)23)26-32-33-27(41-26)39-12-22(36)31-16-9-15(28)19(37-2)10-20(16)38-3/h7-10,23H,4-6,12,30H2,1-3H3,(H,31,36)
InChIKeyAIRSFNITYWBPRN-UHFFFAOYSA-N
XLogP5.61
TPSA143.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.19
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide with MolForge

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Related Compounds

2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 23829799
2-[[5-[2-amino-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 23885930
2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 23858169
2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 23997594
2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 23997587
2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23858100
2-[[5-[2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 23969865
2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 23941960
2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 23858073
2-[[5-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23829836
2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23969835
2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 23941964

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide (CID 23941994) is 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide is COc1cc(OC)c(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(C)s4)C4=C3CCCC4=O)s2)cc1Cl.
What is the InChIKey of 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide?
The InChIKey is AIRSFNITYWBPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O4S3/c1-13-7-8-21(40-13)23-14(11-29)25(30)34(17-5-4-6-18(35)24(17)23)26-32-33-27(41-26)39-12-22(36)31-16-9-15(28)19(37-2)10-20(16)38-3/h7-10,23H,4-6,12,30H2,1-3H3,(H,31,36).
What are the key properties of 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide?
2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide has a molecular weight of 629.19 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 23941994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).