(2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide

C13H17N3OS — CID 112735307

IUPAC(2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide
SMILESCc1sc(NC(=O)[C@@H](N)CC2CC2)c(C#N)c1C
InChIInChI=1S/C13H17N3OS/c1-7-8(2)18-13(10(7)6-14)16-12(17)11(15)5-9-3-4-9/h9,11H,3-5,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyQTLUCYDJFYZMJO-NSHDSACASA-N
MW263.37 g/mol
LogP2.30
Rot. Bonds4

About (2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide

(2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide (PubChem CID 112735307) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide
PubChem CID112735307
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide
SMILESCc1sc(NC(=O)[C@@H](N)CC2CC2)c(C#N)c1C
InChIInChI=1S/C13H17N3OS/c1-7-8(2)18-13(10(7)6-14)16-12(17)11(15)5-9-3-4-9/h9,11H,3-5,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyQTLUCYDJFYZMJO-NSHDSACASA-N
XLogP2.30
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 64894203
(2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide
CID 61254808
(2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
CID 42352885
(3-cyano-4,5-dimethylthiophen-2-yl)urea
CID 130621892
4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496468
2-(4-aminopiperidin-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 43556496
2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 61252850
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide
CID 30659767
2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-ethylbutanamide
CID 79812801
1-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)cyclopropane-1-carboxamide
CID 65464284
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-methyl-2-(methylamino)propanamide
CID 55122081
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide
CID 903532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide?
The IUPAC name of (2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide (CID 112735307) is (2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide is Cc1sc(NC(=O)[C@@H](N)CC2CC2)c(C#N)c1C.
What is the InChIKey of (2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide?
The InChIKey is QTLUCYDJFYZMJO-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3OS/c1-7-8(2)18-13(10(7)6-14)16-12(17)11(15)5-9-3-4-9/h9,11H,3-5,15H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide?
(2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide has a molecular weight of 263.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide is sourced from PubChem (CID 112735307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).