methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate

C17H20N2O3S — CID 4163701

IUPACmethyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C17H20N2O3S/c1-17(2,3)13-10-12(14(23-13)15(20)22-4)19-16(21)18-11-8-6-5-7-9-11/h5-10H,1-4H3,(H2,18,19,21)
InChIKeyLMTOUHLEUVLGSR-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.48
Rot. Bonds3

About methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate

methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate (PubChem CID 4163701) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate
PubChem CID4163701
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Namemethyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C17H20N2O3S/c1-17(2,3)13-10-12(14(23-13)15(20)22-4)19-16(21)18-11-8-6-5-7-9-11/h5-10H,1-4H3,(H2,18,19,21)
InChIKeyLMTOUHLEUVLGSR-UHFFFAOYSA-N
XLogP4.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate (CID 4163701) is methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccccc1.
What is the InChIKey of methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate?
The InChIKey is LMTOUHLEUVLGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-17(2,3)13-10-12(14(23-13)15(20)22-4)19-16(21)18-11-8-6-5-7-9-11/h5-10H,1-4H3,(H2,18,19,21).
What are the key properties of methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate?
methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 4163701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).