carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate

C16H17N3O6S — CID 91391329

IUPACcarbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate
SMILESCNC(=O)Nc1sc(-c2ccc(OC)c(OC)c2)cc1C(=O)OC(N)=O
InChIInChI=1S/C16H17N3O6S/c1-18-16(22)19-13-9(14(20)25-15(17)21)7-12(26-13)8-4-5-10(23-2)11(6-8)24-3/h4-7H,1-3H3,(H2,17,21)(H2,18,19,22)
InChIKeyKSFQZCLHXCKFNX-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.42
Rot. Bonds5

About carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate

carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate (PubChem CID 91391329) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate
PubChem CID91391329
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Namecarbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate
SMILESCNC(=O)Nc1sc(-c2ccc(OC)c(OC)c2)cc1C(=O)OC(N)=O
InChIInChI=1S/C16H17N3O6S/c1-18-16(22)19-13-9(14(20)25-15(17)21)7-12(26-13)8-4-5-10(23-2)11(6-8)24-3/h4-7H,1-3H3,(H2,17,21)(H2,18,19,22)
InChIKeyKSFQZCLHXCKFNX-UHFFFAOYSA-N
XLogP2.42
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate
CID 91393308
2-[(3,4-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxamide
CID 16857829
methyl 2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19680192
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate
CID 4602027
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
N-(2-aminoethyl)-5-(4-methoxy-3-methylphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide
CID 143003380
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
2-[[2-(2-methoxyphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860628
ethyl 2-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 66645079
2-(carbamoylamino)-N-(2-methoxyethyl)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 11624450
methyl 2-[(3,4-dimethoxybenzoyl)amino]-5-(hydroxymethyl)thiophene-3-carboxylate
CID 66637988
ethyl 4-(3,4-dimethoxyphenyl)-2-(methylcarbamothioylamino)thiophene-3-carboxylate
CID 8654567

Frequently Asked Questions

What is the IUPAC name of carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate?
The IUPAC name of carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate (CID 91391329) is carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate.
What is the SMILES notation for carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate?
The canonical SMILES for carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate is CNC(=O)Nc1sc(-c2ccc(OC)c(OC)c2)cc1C(=O)OC(N)=O.
What is the InChIKey of carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate?
The InChIKey is KSFQZCLHXCKFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-18-16(22)19-13-9(14(20)25-15(17)21)7-12(26-13)8-4-5-10(23-2)11(6-8)24-3/h4-7H,1-3H3,(H2,17,21)(H2,18,19,22).
What are the key properties of carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate?
carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 91391329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).