N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide

C19H19N3O4S — CID 1131114

IUPACN-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C
InChIInChI=1S/C19H19N3O4S/c1-4-22(5-2)19(24)16-11(3)13(9-20)18(27-16)21-17(23)12-6-7-14-15(8-12)26-10-25-14/h6-8H,4-5,10H2,1-3H3,(H,21,23)
InChIKeyROOPOARKYMIXDE-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.39
Rot. Bonds5

About N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide

N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1131114) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID1131114
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C
InChIInChI=1S/C19H19N3O4S/c1-4-22(5-2)19(24)16-11(3)13(9-20)18(27-16)21-17(23)12-6-7-14-15(8-12)26-10-25-14/h6-8H,4-5,10H2,1-3H3,(H,21,23)
InChIKeyROOPOARKYMIXDE-UHFFFAOYSA-N
XLogP3.39
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Flt-3 inhibitor
CID 1048845
2-(3,4-Dimethoxybenzamido)-4,5-dimethylthiophene-3-carboxamide
CID 841038
5-(Benzo[d][1,3]dioxol-5-ylmethyl)-2-(cyclopropanecarboxamido)-4-methylthiophene-3-carboxamide
CID 7095929
Methyl 2-{[3-(1,3-benzodioxol-5-yl)acryloyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 1008773
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 831009
2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2225147
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-methoxybenzamide
CID 4183341
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-5-(morpholin-4-YL)-4-phenylthiophene-2-carboxamide
CID 20854922
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673516
2-(1,3-Benzodioxol-5-yl)-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 660488
Methyl 2-{[3-(1,3-benzodioxol-5-yl)acryloyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 1000759
Ethyl 2-{[3-(1,3-benzodioxol-5-yl)acryloyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 1022762

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide (CID 1131114) is N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide is CCN(CC)C(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C.
What is the InChIKey of N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ROOPOARKYMIXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-4-22(5-2)19(24)16-11(3)13(9-20)18(27-16)21-17(23)12-6-7-14-15(8-12)26-10-25-14/h6-8H,4-5,10H2,1-3H3,(H,21,23).
What are the key properties of N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1131114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).