N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide

C20H21N3OS — CID 141199314

IUPACN-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide
SMILES[2H]C1(NC(=O)c2ccsc2)C(C#N)C(C)=C(C)N1C(C)c1ccccc1
InChIInChI=1S/C20H21N3OS/c1-13-14(2)23(15(3)16-7-5-4-6-8-16)19(18(13)11-21)22-20(24)17-9-10-25-12-17/h4-10,12,15,18-19H,1-3H3,(H,22,24)/i19D
InChIKeyUSILTELVYRSBPD-YUIGOLOMSA-N
MW352.48 g/mol
LogP4.31
Rot. Bonds4

About N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide

N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide (PubChem CID 141199314) has the molecular formula C20H21N3OS and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide
PubChem CID141199314
Molecular FormulaC20H21N3OS
Molecular Weight352.48 g/mol
Exact Mass352.15
IUPAC NameN-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide
SMILES[2H]C1(NC(=O)c2ccsc2)C(C#N)C(C)=C(C)N1C(C)c1ccccc1
InChIInChI=1S/C20H21N3OS/c1-13-14(2)23(15(3)16-7-5-4-6-8-16)19(18(13)11-21)22-20(24)17-9-10-25-12-17/h4-10,12,15,18-19H,1-3H3,(H,22,24)/i19D
InChIKeyUSILTELVYRSBPD-YUIGOLOMSA-N
XLogP4.31
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone
CID 59382020
N-(azetidin-3-yl)thiophene-3-carboxamide
CID 66187231
N-(4-phenylbutan-2-yl)thiophene-3-carboxamide
CID 78803823
bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate
CID 88516274
N-[1-[1-(N-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 47708434
N-[3-(1,1-diphenylpropan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 46432041
N-(5-methylhexan-2-yl)thiophene-3-carboxamide
CID 134035797
N-(3-azabicyclo[3.1.0]hexan-6-yl)thiophene-3-carboxamide
CID 43594331
N-(3-aminocyclobutyl)thiophene-3-carboxamide
CID 43594920
N-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]ethyl]thiophene-3-carboxamide
CID 95774795
N'-(2-hydroxypropanoyl)thiophene-3-carbohydrazide
CID 140739614
N-[(S)-(1,5-dimethyl-6-oxopyrimidin-2-yl)-phenylmethyl]thiophene-3-carboxamide
CID 70924531

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide (CID 141199314) is N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide is [2H]C1(NC(=O)c2ccsc2)C(C#N)C(C)=C(C)N1C(C)c1ccccc1.
What is the InChIKey of N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide?
The InChIKey is USILTELVYRSBPD-YUIGOLOMSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-14(2)23(15(3)16-7-5-4-6-8-16)19(18(13)11-21)22-20(24)17-9-10-25-12-17/h4-10,12,15,18-19H,1-3H3,(H,22,24)/i19D.
What are the key properties of N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide?
N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 141199314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).