N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide

C16H16N2O4S — CID 673535

IUPACN-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCCc1c(C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C(N)=O
InChIInChI=1S/C16H16N2O4S/c1-3-10-8(2)23-16(13(10)14(17)19)18-15(20)9-4-5-11-12(6-9)22-7-21-11/h4-6H,3,7H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyCNLGOOOZAGSFPH-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.70
Rot. Bonds4

About N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide

N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 673535) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID673535
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameN-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCCc1c(C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C(N)=O
InChIInChI=1S/C16H16N2O4S/c1-3-10-8(2)23-16(13(10)14(17)19)18-15(20)9-4-5-11-12(6-9)22-7-21-11/h4-6H,3,7H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyCNLGOOOZAGSFPH-UHFFFAOYSA-N
XLogP2.70
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,4-N-bis(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)benzene-1,4-dicarboxamide
CID 3575474
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxamide
CID 771120
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1090049
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
CID 7521217
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17174170
4-ethyl-2-[[4-(2-methoxyethoxy)benzoyl]amino]-5-methylthiophene-3-carboxamide
CID 17168933
2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
2-[(2,5-difluorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 4766562
2-[[3-bromo-4-(2-methylpropoxy)benzoyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 17168931
4-ethyl-5-methyl-2-[[4-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide
CID 17168908
4-ethyl-5-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide
CID 17168960

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide (CID 673535) is N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide is CCc1c(C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C(N)=O.
What is the InChIKey of N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is CNLGOOOZAGSFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-3-10-8(2)23-16(13(10)14(17)19)18-15(20)9-4-5-11-12(6-9)22-7-21-11/h4-6H,3,7H2,1-2H3,(H2,17,19)(H,18,20).
What are the key properties of N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 332.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 673535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).