(4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H21N5OS3 — CID 25300869

IUPAC(4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc([C@H]2C(C#N)=C(N)N(c3nnc(SC(C)C)s3)C3=C2C(=O)CCC3)s1
InChIInChI=1S/C20H21N5OS3/c1-10(2)27-20-24-23-19(29-20)25-13-5-4-6-14(26)17(13)16(12(9-21)18(25)22)15-8-7-11(3)28-15/h7-8,10,16H,4-6,22H2,1-3H3/t16-/m1/s1
InChIKeyGOZYSXWWZITKIG-MRXNPFEDSA-N
MW443.62 g/mol
LogP4.71
Rot. Bonds4

About (4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 25300869) has the molecular formula C20H21N5OS3 and a molecular weight of 443.62 g/mol. Its IUPAC name is (4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID25300869
Molecular FormulaC20H21N5OS3
Molecular Weight443.62 g/mol
Exact Mass443.09
IUPAC Name(4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc([C@H]2C(C#N)=C(N)N(c3nnc(SC(C)C)s3)C3=C2C(=O)CCC3)s1
InChIInChI=1S/C20H21N5OS3/c1-10(2)27-20-24-23-19(29-20)25-13-5-4-6-14(26)17(13)16(12(9-21)18(25)22)15-8-7-11(3)28-15/h7-8,10,16H,4-6,22H2,1-3H3/t16-/m1/s1
InChIKeyGOZYSXWWZITKIG-MRXNPFEDSA-N
XLogP4.71
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4919841
2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23829871
(4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42584011
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-amino-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5173788
2-amino-1-(4-bromophenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4135432
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
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-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5106351
2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23771589
(4R)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25301031
ethyl 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23829651

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 25300869) is (4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc([C@H]2C(C#N)=C(N)N(c3nnc(SC(C)C)s3)C3=C2C(=O)CCC3)s1.
What is the InChIKey of (4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is GOZYSXWWZITKIG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N5OS3/c1-10(2)27-20-24-23-19(29-20)25-13-5-4-6-14(26)17(13)16(12(9-21)18(25)22)15-8-7-11(3)28-15/h7-8,10,16H,4-6,22H2,1-3H3/t16-/m1/s1.
What are the key properties of (4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 443.62 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 25300869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).