(2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide

C18H24N2O2S — CID 98305950

IUPAC(2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide
SMILESCCN(CC)C(=O)[C@H](C#N)C(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C18H24N2O2S/c1-3-20(4-2)18(22)14(12-19)17(21)16-11-13-9-7-5-6-8-10-15(13)23-16/h11,14H,3-10H2,1-2H3/t14-/m1/s1
InChIKeyVSCVPHATQCPIKP-CQSZACIVSA-N
MW332.47 g/mol
LogP3.60
Rot. Bonds5

About (2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide

(2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide (PubChem CID 98305950) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide
PubChem CID98305950
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide
SMILESCCN(CC)C(=O)[C@H](C#N)C(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C18H24N2O2S/c1-3-20(4-2)18(22)14(12-19)17(21)16-11-13-9-7-5-6-8-10-15(13)23-16/h11,14H,3-10H2,1-2H3/t14-/m1/s1
InChIKeyVSCVPHATQCPIKP-CQSZACIVSA-N
XLogP3.60
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
CID 79169023
3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile
CID 61312981
N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60654395
3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 43333780
ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate
CID 61021147
(2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 96996365
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 71888724
N-(1-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390395
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile
CID 43333811
N-(2-cyanoethyl)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63237302
N-(2-cyanoethyl)-N-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 54996784
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide?
The IUPAC name of (2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide (CID 98305950) is (2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide.
What is the SMILES notation for (2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide?
The canonical SMILES for (2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide is CCN(CC)C(=O)[C@H](C#N)C(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of (2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide?
The InChIKey is VSCVPHATQCPIKP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-3-20(4-2)18(22)14(12-19)17(21)16-11-13-9-7-5-6-8-10-15(13)23-16/h11,14H,3-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide?
(2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide has a molecular weight of 332.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide is sourced from PubChem (CID 98305950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).