2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile

C20H20N2OS — CID 5088699

IUPAC2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)C(C(=O)C23CC4CC(CC(C4)C2)C3)C1c1cccs1
InChIInChI=1S/C20H20N2OS/c21-10-20(11-22)16(15-2-1-3-24-15)17(20)18(23)19-7-12-4-13(8-19)6-14(5-12)9-19/h1-3,12-14,16-17H,4-9H2
InChIKeyFCCUBBRYZFXJAS-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.28
Rot. Bonds3

About 2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile

2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile (PubChem CID 5088699) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Name2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile
PubChem CID5088699
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)C(C(=O)C23CC4CC(CC(C4)C2)C3)C1c1cccs1
InChIInChI=1S/C20H20N2OS/c21-10-20(11-22)16(15-2-1-3-24-15)17(20)18(23)19-7-12-4-13(8-19)6-14(5-12)9-19/h1-3,12-14,16-17H,4-9H2
InChIKeyFCCUBBRYZFXJAS-UHFFFAOYSA-N
XLogP4.28
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile
CID 7242375
2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile
CID 56691774
(1R,2S,3aR)-1-(adamantane-1-carbonyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 98893699
cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile
CID 7311010
[4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate
CID 11838521
ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 171987346
2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid
CID 134811466
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]adamantane-1-carboxamide
CID 4807610
(2S,3R,10bS)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 11946707
(2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 26916234
(1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6579547

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile?
The IUPAC name of 2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile (CID 5088699) is 2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for 2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile?
The canonical SMILES for 2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile is N#CC1(C#N)C(C(=O)C23CC4CC(CC(C4)C2)C3)C1c1cccs1.
What is the InChIKey of 2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile?
The InChIKey is FCCUBBRYZFXJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c21-10-20(11-22)16(15-2-1-3-24-15)17(20)18(23)19-7-12-4-13(8-19)6-14(5-12)9-19/h1-3,12-14,16-17H,4-9H2.
What are the key properties of 2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile?
2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile has a molecular weight of 336.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 5088699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).