1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone

C9H10ClNOS — CID 107361494

IUPAC1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1sccc1Cl
InChIInChI=1S/C9H10ClNOS/c1-2-4-11-6-8(12)9-7(10)3-5-13-9/h2-3,5,11H,1,4,6H2
InChIKeySKBRCBXEWKUBCN-UHFFFAOYSA-N
MW215.70 g/mol
LogP2.36
Rot. Bonds5

About 1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone

1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone (PubChem CID 107361494) has the molecular formula C9H10ClNOS and a molecular weight of 215.70 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone
PubChem CID107361494
Molecular FormulaC9H10ClNOS
Molecular Weight215.70 g/mol
Exact Mass215.02
IUPAC Name1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1sccc1Cl
InChIInChI=1S/C9H10ClNOS/c1-2-4-11-6-8(12)9-7(10)3-5-13-9/h2-3,5,11H,1,4,6H2
InChIKeySKBRCBXEWKUBCN-UHFFFAOYSA-N
XLogP2.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone (CID 107361494) is 1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone?
The InChIKey is SKBRCBXEWKUBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS/c1-2-4-11-6-8(12)9-7(10)3-5-13-9/h2-3,5,11H,1,4,6H2.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone?
1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone has a molecular weight of 215.70 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 107361494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).