N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide

C21H19N3O5S — CID 11711566

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c(NC(N)=O)s2)cc1
InChIInChI=1S/C21H19N3O5S/c1-27-14-5-3-13(4-6-14)18-9-15(20(30-18)24-21(22)26)19(25)23-10-12-2-7-16-17(8-12)29-11-28-16/h2-9H,10-11H2,1H3,(H,23,25)(H3,22,24,26)
InChIKeyGFXQMTZBGNUARH-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.57
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide (PubChem CID 11711566) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide
PubChem CID11711566
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c(NC(N)=O)s2)cc1
InChIInChI=1S/C21H19N3O5S/c1-27-14-5-3-13(4-6-14)18-9-15(20(30-18)24-21(22)26)19(25)23-10-12-2-7-16-17(8-12)29-11-28-16/h2-9H,10-11H2,1H3,(H,23,25)(H3,22,24,26)
InChIKeyGFXQMTZBGNUARH-UHFFFAOYSA-N
XLogP3.57
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353635
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 22133036
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)pyridine-3-carboxamide
CID 53010769
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate
CID 22133070
[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate
CID 142875458
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide
CID 46391702
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555699
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide
CID 53021089
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]benzamide
CID 19701944
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide (CID 11711566) is N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide is COc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c(NC(N)=O)s2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide?
The InChIKey is GFXQMTZBGNUARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-27-14-5-3-13(4-6-14)18-9-15(20(30-18)24-21(22)26)19(25)23-10-12-2-7-16-17(8-12)29-11-28-16/h2-9H,10-11H2,1H3,(H,23,25)(H3,22,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide has a molecular weight of 425.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide is sourced from PubChem (CID 11711566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).