trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile

C16H9ClN2OS — CID 141139275

IUPACtrans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H9ClN2OS/c17-11-5-2-1-4-10(11)13-14(16(13,8-18)9-19)15(20)12-6-3-7-21-12/h1-7,13-14H/t13-,14+/m0/s1
InChIKeyRDDWNBPJUDWVHJ-UONOGXRCSA-N
MW312.78 g/mol
LogP4.03
Rot. Bonds3

About trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile

trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile (PubChem CID 141139275) has the molecular formula C16H9ClN2OS and a molecular weight of 312.78 g/mol. Its IUPAC name is trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Nametrans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
PubChem CID141139275
Molecular FormulaC16H9ClN2OS
Molecular Weight312.78 g/mol
Exact Mass312.01
IUPAC Nametrans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H9ClN2OS/c17-11-5-2-1-4-10(11)13-14(16(13,8-18)9-19)15(20)12-6-3-7-21-12/h1-7,13-14H/t13-,14+/m0/s1
InChIKeyRDDWNBPJUDWVHJ-UONOGXRCSA-N
XLogP4.03
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_B(3)', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4582107
trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139272
cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile
CID 11371238
(2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 51667119
[(1S,3S)-3-(2-hydroxyphenyl)-2,2-dimethylcyclopropyl]-thiophen-2-ylmethanone
CID 154720984
2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3130916
2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide
CID 6995939
4-(2-chlorophenyl)-2-hydroxy-6-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 45032234
2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 98284560
N-(2-chlorophenyl)-2-[[(2R,3S,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 100876246
(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile
CID 24773509
dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate
CID 110194732

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile?
The IUPAC name of trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile (CID 141139275) is trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile?
The canonical SMILES for trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile is N#CC1(C#N)[C@@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl.
What is the InChIKey of trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile?
The InChIKey is RDDWNBPJUDWVHJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H9ClN2OS/c17-11-5-2-1-4-10(11)13-14(16(13,8-18)9-19)15(20)12-6-3-7-21-12/h1-7,13-14H/t13-,14+/m0/s1.
What are the key properties of trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile?
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile has a molecular weight of 312.78 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 141139275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).