cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide

C14H18N2OS — CID 95317380

IUPACcis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCC[C@@](C)(C#N)NC(=O)[C@@H]1C[C@@H]1c1ccc(C)s1
InChIInChI=1S/C14H18N2OS/c1-4-14(3,8-15)16-13(17)11-7-10(11)12-6-5-9(2)18-12/h5-6,10-11H,4,7H2,1-3H3,(H,16,17)/t10-,11+,14-/m0/s1
InChIKeyOUNXDNQANPREGP-WDMOLILDSA-N
MW262.38 g/mol
LogP2.97
Rot. Bonds4

About cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide

cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide (PubChem CID 95317380) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
PubChem CID95317380
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Namecis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCC[C@@](C)(C#N)NC(=O)[C@@H]1C[C@@H]1c1ccc(C)s1
InChIInChI=1S/C14H18N2OS/c1-4-14(3,8-15)16-13(17)11-7-10(11)12-6-5-9(2)18-12/h5-6,10-11H,4,7H2,1-3H3,(H,16,17)/t10-,11+,14-/m0/s1
InChIKeyOUNXDNQANPREGP-WDMOLILDSA-N
XLogP2.97
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide (CID 95317380) is cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide is CC[C@@](C)(C#N)NC(=O)[C@@H]1C[C@@H]1c1ccc(C)s1.
What is the InChIKey of cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The InChIKey is OUNXDNQANPREGP-WDMOLILDSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-4-14(3,8-15)16-13(17)11-7-10(11)12-6-5-9(2)18-12/h5-6,10-11H,4,7H2,1-3H3,(H,16,17)/t10-,11+,14-/m0/s1.
What are the key properties of cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide has a molecular weight of 262.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(2S)-2-cyanobutan-2-yl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95317380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).