3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide

C9H9ClN2OS — CID 103401616

IUPAC3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NC(C)C#N)c1Cl
InChIInChI=1S/C9H9ClN2OS/c1-5-4-14-8(7(5)10)9(13)12-6(2)3-11/h4,6H,1-2H3,(H,12,13)
InChIKeyDBJIWKVYBKWHQZ-UHFFFAOYSA-N
MW228.70 g/mol
LogP2.35
Rot. Bonds2

About 3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide

3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide (PubChem CID 103401616) has the molecular formula C9H9ClN2OS and a molecular weight of 228.70 g/mol. Its IUPAC name is 3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide
PubChem CID103401616
Molecular FormulaC9H9ClN2OS
Molecular Weight228.70 g/mol
Exact Mass228.01
IUPAC Name3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NC(C)C#N)c1Cl
InChIInChI=1S/C9H9ClN2OS/c1-5-4-14-8(7(5)10)9(13)12-6(2)3-11/h4,6H,1-2H3,(H,12,13)
InChIKeyDBJIWKVYBKWHQZ-UHFFFAOYSA-N
XLogP2.35
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide (CID 103401616) is 3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)NC(C)C#N)c1Cl.
What is the InChIKey of 3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide?
The InChIKey is DBJIWKVYBKWHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2OS/c1-5-4-14-8(7(5)10)9(13)12-6(2)3-11/h4,6H,1-2H3,(H,12,13).
What are the key properties of 3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide?
3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide has a molecular weight of 228.70 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyanoethyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103401616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).