methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate

C20H23F2N3O4S — CID 170358480

IUPACmethyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCC(C(=O)Nc1sc(C(=O)NCCN)c(C)c1C(=O)OC)c1ccc(F)c(F)c1
InChIInChI=1S/C20H23F2N3O4S/c1-4-12(11-5-6-13(21)14(22)9-11)17(26)25-19-15(20(28)29-3)10(2)16(30-19)18(27)24-8-7-23/h5-6,9,12H,4,7-8,23H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyGGBCKSQYOVBMNM-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.94
Rot. Bonds8

About methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate

methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 170358480) has the molecular formula C20H23F2N3O4S and a molecular weight of 439.48 g/mol. Its IUPAC name is methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
PubChem CID170358480
Molecular FormulaC20H23F2N3O4S
Molecular Weight439.48 g/mol
Exact Mass439.14
IUPAC Namemethyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCC(C(=O)Nc1sc(C(=O)NCCN)c(C)c1C(=O)OC)c1ccc(F)c(F)c1
InChIInChI=1S/C20H23F2N3O4S/c1-4-12(11-5-6-13(21)14(22)9-11)17(26)25-19-15(20(28)29-3)10(2)16(30-19)18(27)24-8-7-23/h5-6,9,12H,4,7-8,23H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyGGBCKSQYOVBMNM-UHFFFAOYSA-N
XLogP2.94
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358530
methyl 5-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358491
methyl 5-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358535
methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
CID 175994403
methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
CID 170358546
methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate
CID 175994368
2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate
CID 170358481
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
methyl 2-[(3-amino-4-methylbenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1373885
N-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]ethyl]-5-[2-(4-fluorophenyl)butanoylamino]-3,4-dimethylthiophene-2-carboxamide
CID 175994420
methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358472
methyl 2-[(2,5-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1220617

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate (CID 170358480) is methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate is CCC(C(=O)Nc1sc(C(=O)NCCN)c(C)c1C(=O)OC)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is GGBCKSQYOVBMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4S/c1-4-12(11-5-6-13(21)14(22)9-11)17(26)25-19-15(20(28)29-3)10(2)16(30-19)18(27)24-8-7-23/h5-6,9,12H,4,7-8,23H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate?
methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 439.48 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 170358480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).