3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide

C13H17Cl2NOS — CID 55246582

IUPAC3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C(C)(C)CCl
InChIInChI=1S/C13H17Cl2NOS/c1-4-7-16(12(17)13(2,3)9-14)8-10-5-6-11(15)18-10/h4-6H,1,7-9H2,2-3H3
InChIKeyCDBPTEZSYXPSHO-UHFFFAOYSA-N
MW306.26 g/mol
LogP4.18
Rot. Bonds6

About 3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide

3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide (PubChem CID 55246582) has the molecular formula C13H17Cl2NOS and a molecular weight of 306.26 g/mol. Its IUPAC name is 3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
PubChem CID55246582
Molecular FormulaC13H17Cl2NOS
Molecular Weight306.26 g/mol
Exact Mass305.04
IUPAC Name3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C(C)(C)CCl
InChIInChI=1S/C13H17Cl2NOS/c1-4-7-16(12(17)13(2,3)9-14)8-10-5-6-11(15)18-10/h4-6H,1,7-9H2,2-3H3
InChIKeyCDBPTEZSYXPSHO-UHFFFAOYSA-N
XLogP4.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934239
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269
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
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpropanamide;hydrochloride
CID 119270779
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-prop-2-enylpentanamide
CID 79198711
4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672288
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide
CID 54869480
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974499

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide?
The IUPAC name of 3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide (CID 55246582) is 3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide?
The canonical SMILES for 3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide is C=CCN(Cc1ccc(Cl)s1)C(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide?
The InChIKey is CDBPTEZSYXPSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NOS/c1-4-7-16(12(17)13(2,3)9-14)8-10-5-6-11(15)18-10/h4-6H,1,7-9H2,2-3H3.
What are the key properties of 3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide?
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide has a molecular weight of 306.26 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 55246582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).