methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

C16H14ClNO5S — CID 47007342

IUPACmethyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(Cl)c3c(c2)OCO3)sc(C)c1C
InChIInChI=1S/C16H14ClNO5S/c1-7-8(2)24-15(12(7)16(20)21-3)18-14(19)9-4-10(17)13-11(5-9)22-6-23-13/h4-5H,6H2,1-3H3,(H,18,19)
InChIKeyCBYXJUDLDDRVGC-UHFFFAOYSA-N
MW367.81 g/mol
LogP3.79
Rot. Bonds3

About methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 47007342) has the molecular formula C16H14ClNO5S and a molecular weight of 367.81 g/mol. Its IUPAC name is methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID47007342
Molecular FormulaC16H14ClNO5S
Molecular Weight367.81 g/mol
Exact Mass367.03
IUPAC Namemethyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(Cl)c3c(c2)OCO3)sc(C)c1C
InChIInChI=1S/C16H14ClNO5S/c1-7-8(2)24-15(12(7)16(20)21-3)18-14(19)9-4-10(17)13-11(5-9)22-6-23-13/h4-5H,6H2,1-3H3,(H,18,19)
InChIKeyCBYXJUDLDDRVGC-UHFFFAOYSA-N
XLogP3.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 16649201
7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 34834045
7-chloro-N-[(1S)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51465630
methyl 4,5-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiophene-3-carboxylate
CID 7287248
methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 103879196
methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1245265
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
7-chloro-N-(5-chloro-2-hydroxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 56581240
methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131028
ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 18848768
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 47007342) is methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(Cl)c3c(c2)OCO3)sc(C)c1C.
What is the InChIKey of methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is CBYXJUDLDDRVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5S/c1-7-8(2)24-15(12(7)16(20)21-3)18-14(19)9-4-10(17)13-11(5-9)22-6-23-13/h4-5H,6H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 367.81 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 47007342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).