(1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C18H18N2O2S — CID 68632511

IUPAC(1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1cccc(-c2sccc2C(=O)N2CC3C[C@@H]3C2C(N)=O)c1
InChIInChI=1S/C18H18N2O2S/c1-10-3-2-4-11(7-10)16-13(5-6-23-16)18(22)20-9-12-8-14(12)15(20)17(19)21/h2-7,12,14-15H,8-9H2,1H3,(H2,19,21)/t12?,14-,15?/m0/s1
InChIKeyCUFWPMCCBMAPGZ-BLZCZZARSA-N
MW326.42 g/mol
LogP2.67
Rot. Bonds3

About (1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 68632511) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID68632511
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1cccc(-c2sccc2C(=O)N2CC3C[C@@H]3C2C(N)=O)c1
InChIInChI=1S/C18H18N2O2S/c1-10-3-2-4-11(7-10)16-13(5-6-23-16)18(22)20-9-12-8-14(12)15(20)17(19)21/h2-7,12,14-15H,8-9H2,1H3,(H2,19,21)/t12?,14-,15?/m0/s1
InChIKeyCUFWPMCCBMAPGZ-BLZCZZARSA-N
XLogP2.67
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 68632511) is (1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1cccc(-c2sccc2C(=O)N2CC3C[C@@H]3C2C(N)=O)c1.
What is the InChIKey of (1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is CUFWPMCCBMAPGZ-BLZCZZARSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-10-3-2-4-11(7-10)16-13(5-6-23-16)18(22)20-9-12-8-14(12)15(20)17(19)21/h2-7,12,14-15H,8-9H2,1H3,(H2,19,21)/t12?,14-,15?/m0/s1.
What are the key properties of (1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 68632511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).