N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide

C16H14ClNO3S — CID 78792313

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO3S/c1-2-7-18(9-12-4-6-15(17)22-12)16(19)11-3-5-13-14(8-11)21-10-20-13/h2-6,8H,1,7,9-10H2
InChIKeyFWLUMTMDYVRIDV-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.96
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide (PubChem CID 78792313) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide
PubChem CID78792313
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO3S/c1-2-7-18(9-12-4-6-15(17)22-12)16(19)11-3-5-13-14(8-11)21-10-20-13/h2-6,8H,1,7,9-10H2
InChIKeyFWLUMTMDYVRIDV-UHFFFAOYSA-N
XLogP3.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide
CID 107952045
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 55360447
N-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-N-prop-2-enylpyridine-3-carboxamide
CID 63973559
N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide
CID 51177453
N-[(5-chlorothiophen-2-yl)methyl]-3,4,5-trimethoxy-N-prop-2-enylbenzamide
CID 55360432
N-[(5-chlorothiophen-2-yl)methyl]-4-(methoxyiminomethyl)-N-prop-2-enylbenzamide
CID 102603636
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylthiophene-2-carboxamide
CID 60646137
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 33197909
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 62045486
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide (CID 78792313) is N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide is C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is FWLUMTMDYVRIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c1-2-7-18(9-12-4-6-15(17)22-12)16(19)11-3-5-13-14(8-11)21-10-20-13/h2-6,8H,1,7,9-10H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 335.81 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 78792313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).