(2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile

C18H14N2OS — CID 683707

IUPAC(2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile
SMILESN#CC1=C(N)S[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H14N2OS/c19-11-14-15(12-7-3-1-4-8-12)17(22-18(14)20)16(21)13-9-5-2-6-10-13/h1-10,15,17H,20H2/t15-,17-/m1/s1
InChIKeyZHQGVQNRKHDCLP-NVXWUHKLSA-N
MW306.39 g/mol
LogP3.46
Rot. Bonds3

About (2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile

(2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile (PubChem CID 683707) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is (2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile.

Molecular Properties

Compound Name(2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile
PubChem CID683707
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name(2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile
SMILESN#CC1=C(N)S[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H14N2OS/c19-11-14-15(12-7-3-1-4-8-12)17(22-18(14)20)16(21)13-9-5-2-6-10-13/h1-10,15,17H,20H2/t15-,17-/m1/s1
InChIKeyZHQGVQNRKHDCLP-NVXWUHKLSA-N
XLogP3.46
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile
CID 5133685
(2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile
CID 716395
(2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide
CID 138976793
5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide
CID 75046515
(2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile
CID 101143070
ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate
CID 3946060
5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide
CID 42639000
2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile
CID 3528189
5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide
CID 42639172
(2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile
CID 102493361
(4R)-2-amino-5-benzoyl-4,6-diphenyl-4H-pyran-3-carbonitrile
CID 2140571
N-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide
CID 42636498

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile?
The IUPAC name of (2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile (CID 683707) is (2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile.
What is the SMILES notation for (2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile?
The canonical SMILES for (2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile is N#CC1=C(N)S[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile?
The InChIKey is ZHQGVQNRKHDCLP-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H14N2OS/c19-11-14-15(12-7-3-1-4-8-12)17(22-18(14)20)16(21)13-9-5-2-6-10-13/h1-10,15,17H,20H2/t15-,17-/m1/s1.
What are the key properties of (2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile?
(2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile has a molecular weight of 306.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile is sourced from PubChem (CID 683707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).