methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate

C18H20N2O4S — CID 2971587

IUPACmethyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
SMILESCCC(C(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC)c1ccccc1
InChIInChI=1S/C18H20N2O4S/c1-4-12(11-8-6-5-7-9-11)16(22)20-17-13(18(23)24-3)10(2)14(25-17)15(19)21/h5-9,12H,4H2,1-3H3,(H2,19,21)(H,20,22)
InChIKeyYIXIEDSVHUNYRL-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.07
Rot. Bonds6

About methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate

methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate (PubChem CID 2971587) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
PubChem CID2971587
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Namemethyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
SMILESCCC(C(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC)c1ccccc1
InChIInChI=1S/C18H20N2O4S/c1-4-12(11-8-6-5-7-9-11)16(22)20-17-13(18(23)24-3)10(2)14(25-17)15(19)21/h5-9,12H,4H2,1-3H3,(H2,19,21)(H,20,22)
InChIKeyYIXIEDSVHUNYRL-UHFFFAOYSA-N
XLogP3.07
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 2930974
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Ethyl 5-carbamoyl-4-methyl-2-(perfluorobenzamido)thiophene-3-carboxylate
CID 2164122
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
2-[[3-Ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid
CID 1353096
Methyl 2-amino-4-methyl-5-(phenethylcarbamoyl)thiophene-3-carboxylate
CID 2231873

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate (CID 2971587) is methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate is CCC(C(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate?
The InChIKey is YIXIEDSVHUNYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-4-12(11-8-6-5-7-9-11)16(22)20-17-13(18(23)24-3)10(2)14(25-17)15(19)21/h5-9,12H,4H2,1-3H3,(H2,19,21)(H,20,22).
What are the key properties of methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate?
methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2971587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).