N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide

C13H15ClN2OS — CID 80502166

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)N(C)Cc2ccc(Cl)s2)C1
InChIInChI=1S/C13H15ClN2OS/c1-9-5-13(6-9,8-15)12(17)16(2)7-10-3-4-11(14)18-10/h3-4,9H,5-7H2,1-2H3
InChIKeyKPLHPDNQYBBFPS-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.30
Rot. Bonds3

About N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide (PubChem CID 80502166) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide
PubChem CID80502166
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)N(C)Cc2ccc(Cl)s2)C1
InChIInChI=1S/C13H15ClN2OS/c1-9-5-13(6-9,8-15)12(17)16(2)7-10-3-4-11(14)18-10/h3-4,9H,5-7H2,1-2H3
InChIKeyKPLHPDNQYBBFPS-UHFFFAOYSA-N
XLogP3.30
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide (CID 80502166) is N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide is CC1CC(C#N)(C(=O)N(C)Cc2ccc(Cl)s2)C1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide?
The InChIKey is KPLHPDNQYBBFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-9-5-13(6-9,8-15)12(17)16(2)7-10-3-4-11(14)18-10/h3-4,9H,5-7H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide has a molecular weight of 282.80 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 80502166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).