(2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide

C18H24N2O2S — CID 840031

IUPAC(2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCO3)c2C#N)C1
InChIInChI=1S/C18H24N2O2S/c1-18(2,3)11-6-7-12-13(10-19)17(23-15(12)9-11)20-16(21)14-5-4-8-22-14/h11,14H,4-9H2,1-3H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyKMILGOZZOHHFHY-RISCZKNCSA-N
MW332.47 g/mol
LogP3.89
Rot. Bonds2

About (2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide

(2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide (PubChem CID 840031) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
PubChem CID840031
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCO3)c2C#N)C1
InChIInChI=1S/C18H24N2O2S/c1-18(2,3)11-6-7-12-13(10-19)17(23-15(12)9-11)20-16(21)14-5-4-8-22-14/h11,14H,4-9H2,1-3H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyKMILGOZZOHHFHY-RISCZKNCSA-N
XLogP3.89
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide
CID 2861939
(3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide
CID 95271562
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide
CID 673629
cis-(1S,2R)-2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40532486
(2R)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)oxolane-2-carboxamide
CID 903158
(2R)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)oxolane-2-carboxamide
CID 104856163
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 3724001
(1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11880139
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
6-tert-butyl-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 91679978

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide (CID 840031) is (2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCO3)c2C#N)C1.
What is the InChIKey of (2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide?
The InChIKey is KMILGOZZOHHFHY-RISCZKNCSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-18(2,3)11-6-7-12-13(10-19)17(23-15(12)9-11)20-16(21)14-5-4-8-22-14/h11,14H,4-9H2,1-3H3,(H,20,21)/t11-,14+/m1/s1.
What are the key properties of (2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide?
(2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide is sourced from PubChem (CID 840031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).