2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide

C12H17ClN2OS — CID 54869480

IUPAC2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C(N)CC
InChIInChI=1S/C12H17ClN2OS/c1-3-7-15(12(16)10(14)4-2)8-9-5-6-11(13)17-9/h3,5-6,10H,1,4,7-8,14H2,2H3
InChIKeySYOVCWWTKWDWED-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.65
Rot. Bonds6

About 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide

2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide (PubChem CID 54869480) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide
PubChem CID54869480
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C(N)CC
InChIInChI=1S/C12H17ClN2OS/c1-3-7-15(12(16)10(14)4-2)8-9-5-6-11(13)17-9/h3,5-6,10H,1,4,7-8,14H2,2H3
InChIKeySYOVCWWTKWDWED-UHFFFAOYSA-N
XLogP2.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpropanamide;hydrochloride
CID 119270779
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbutanamide
CID 60938073
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide
CID 81075391
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methylpentanamide
CID 54869465
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 62045486
3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
CID 55049541
N-[(5-chlorothiophen-2-yl)methyl]-2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 119688617
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 55246582

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide?
The IUPAC name of 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide (CID 54869480) is 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide.
What is the SMILES notation for 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide?
The canonical SMILES for 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide is C=CCN(Cc1ccc(Cl)s1)C(=O)C(N)CC.
What is the InChIKey of 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide?
The InChIKey is SYOVCWWTKWDWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-3-7-15(12(16)10(14)4-2)8-9-5-6-11(13)17-9/h3,5-6,10H,1,4,7-8,14H2,2H3.
What are the key properties of 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide?
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide has a molecular weight of 272.80 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide is sourced from PubChem (CID 54869480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).