ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate

C23H22N2O4S2 — CID 5064352

IUPACethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(N)=O)c1C
InChIInChI=1S/C23H22N2O4S2/c1-3-29-23(28)18-14(2)17(20(24)26)22(31-18)25-21(27)19(15-10-6-4-7-11-15)30-16-12-8-5-9-13-16/h4-13,19H,3H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyHRPSGRQIPAVBOT-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.80
Rot. Bonds8

About ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate

ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate (PubChem CID 5064352) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
PubChem CID5064352
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Nameethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(N)=O)c1C
InChIInChI=1S/C23H22N2O4S2/c1-3-29-23(28)18-14(2)17(20(24)26)22(31-18)25-21(27)19(15-10-6-4-7-11-15)30-16-12-8-5-9-13-16/h4-13,19H,3H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyHRPSGRQIPAVBOT-UHFFFAOYSA-N
XLogP4.80
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate (CID 5064352) is ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(N)=O)c1C.
What is the InChIKey of ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate?
The InChIKey is HRPSGRQIPAVBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-3-29-23(28)18-14(2)17(20(24)26)22(31-18)25-21(27)19(15-10-6-4-7-11-15)30-16-12-8-5-9-13-16/h4-13,19H,3H2,1-2H3,(H2,24,26)(H,25,27).
What are the key properties of ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate?
ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 5064352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).