ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate

C16H18N2O3S — CID 2381190

IUPACethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccccc2)sc(C)c1C
InChIInChI=1S/C16H18N2O3S/c1-4-21-15(19)13-10(2)11(3)22-14(13)18-16(20)17-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,17,18,20)
InChIKeyAVLLTWMRMQIJAO-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.19
Rot. Bonds4

About ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate (PubChem CID 2381190) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate
PubChem CID2381190
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccccc2)sc(C)c1C
InChIInChI=1S/C16H18N2O3S/c1-4-21-15(19)13-10(2)11(3)22-14(13)18-16(20)17-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,17,18,20)
InChIKeyAVLLTWMRMQIJAO-UHFFFAOYSA-N
XLogP4.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)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

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate (CID 2381190) is ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate?
The InChIKey is AVLLTWMRMQIJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-21-15(19)13-10(2)11(3)22-14(13)18-16(20)17-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,17,18,20).
What are the key properties of ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2381190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).