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

C18H24N2O2S — CID 95271562

IUPAC(3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCOC3)c2C#N)C1
InChIInChI=1S/C18H24N2O2S/c1-18(2,3)12-4-5-13-14(9-19)17(23-15(13)8-12)20-16(21)11-6-7-22-10-11/h11-12H,4-8,10H2,1-3H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyJGWSCLAZFUFWOP-NEPJUHHUSA-N
MW332.47 g/mol
LogP3.75
Rot. Bonds2

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

(3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide (PubChem CID 95271562) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide
PubChem CID95271562
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCOC3)c2C#N)C1
InChIInChI=1S/C18H24N2O2S/c1-18(2,3)12-4-5-13-14(9-19)17(23-15(13)8-12)20-16(21)11-6-7-22-10-11/h11-12H,4-8,10H2,1-3H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyJGWSCLAZFUFWOP-NEPJUHHUSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
CID 840031
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270343
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide
CID 7473129
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
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-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 2056584
6-tert-butyl-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 91679978
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide?
The IUPAC name of (3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide (CID 95271562) is (3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCOC3)c2C#N)C1.
What is the InChIKey of (3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide?
The InChIKey is JGWSCLAZFUFWOP-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-18(2,3)12-4-5-13-14(9-19)17(23-15(13)8-12)20-16(21)11-6-7-22-10-11/h11-12H,4-8,10H2,1-3H3,(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide?
(3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide is sourced from PubChem (CID 95271562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).