2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide

C19H20N4O2S2 — CID 40675933

IUPAC2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide
SMILESCc1cccc(-n2ccnc2S[C@@H](C)C(=O)Nc2sccc2C(N)=O)c1C
InChIInChI=1S/C19H20N4O2S2/c1-11-5-4-6-15(12(11)2)23-9-8-21-19(23)27-13(3)17(25)22-18-14(16(20)24)7-10-26-18/h4-10,13H,1-3H3,(H2,20,24)(H,22,25)/t13-/m0/s1
InChIKeyMEAWOBGDCMVJLF-ZDUSSCGKSA-N
MW400.53 g/mol
LogP3.77
Rot. Bonds6

About 2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide

2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide (PubChem CID 40675933) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide
PubChem CID40675933
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide
SMILESCc1cccc(-n2ccnc2S[C@@H](C)C(=O)Nc2sccc2C(N)=O)c1C
InChIInChI=1S/C19H20N4O2S2/c1-11-5-4-6-15(12(11)2)23-9-8-21-19(23)27-13(3)17(25)22-18-14(16(20)24)7-10-26-18/h4-10,13H,1-3H3,(H2,20,24)(H,22,25)/t13-/m0/s1
InChIKeyMEAWOBGDCMVJLF-ZDUSSCGKSA-N
XLogP3.77
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1-cyclopropylimidazol-2-yl)sulfanylpropanoylamino]thiophene-3-carboxamide
CID 18141467
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 24500913
(2R)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 25390631
N-(3-cyanothiophen-2-yl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 24577725
N-(2,6-difluorophenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 51236623
(2S)-N-cyclopropyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 31882004
2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 43027460
2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 8739840
2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 46618740
N-(3-acetylphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 55368272
2-[[(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]amino]thiophene-3-carboxamide
CID 40675733
2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 8739946

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide (CID 40675933) is 2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide is Cc1cccc(-n2ccnc2S[C@@H](C)C(=O)Nc2sccc2C(N)=O)c1C.
What is the InChIKey of 2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide?
The InChIKey is MEAWOBGDCMVJLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-11-5-4-6-15(12(11)2)23-9-8-21-19(23)27-13(3)17(25)22-18-14(16(20)24)7-10-26-18/h4-10,13H,1-3H3,(H2,20,24)(H,22,25)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide?
2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 40675933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).