N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide

C15H14ClNO4S — CID 91630969

IUPACN-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOC(CNC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIInChI=1S/C15H14ClNO4S/c1-19-12(13-4-5-14(16)22-13)7-17-15(18)9-2-3-10-11(6-9)21-8-20-10/h2-6,12H,7-8H2,1H3,(H,17,18)
InChIKeyLAFDHULGPRCZHV-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.25
Rot. Bonds5

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

N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 91630969) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID91630969
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC NameN-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOC(CNC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIInChI=1S/C15H14ClNO4S/c1-19-12(13-4-5-14(16)22-13)7-17-15(18)9-2-3-10-11(6-9)21-8-20-10/h2-6,12H,7-8H2,1H3,(H,17,18)
InChIKeyLAFDHULGPRCZHV-UHFFFAOYSA-N
XLogP3.25
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(1-benzofuran-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide
CID 124727869
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908
5-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methoxybenzamide
CID 121180146
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methylsulfanylbenzamide
CID 91630971
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide
CID 100728569
3-fluoro-4-methoxy-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzamide
CID 97417485
3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
CID 81064781

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide (CID 91630969) is N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide is COC(CNC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)s1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LAFDHULGPRCZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-19-12(13-4-5-14(16)22-13)7-17-15(18)9-2-3-10-11(6-9)21-8-20-10/h2-6,12H,7-8H2,1H3,(H,17,18).
What are the key properties of N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 339.80 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91630969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).