methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C19H20F2N2O3S — CID 40986114

IUPACmethyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN[C@@H](C)c2ccc(F)cc2F)sc2c1CCC2
InChIInChI=1S/C19H20F2N2O3S/c1-10(12-7-6-11(20)8-14(12)21)22-9-16(24)23-18-17(19(25)26-2)13-4-3-5-15(13)27-18/h6-8,10,22H,3-5,9H2,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeyAOVQUGFFPXRROJ-JTQLQIEISA-N
MW394.44 g/mol
LogP3.59
Rot. Bonds6

About methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 40986114) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID40986114
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC Namemethyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN[C@@H](C)c2ccc(F)cc2F)sc2c1CCC2
InChIInChI=1S/C19H20F2N2O3S/c1-10(12-7-6-11(20)8-14(12)21)22-9-16(24)23-18-17(19(25)26-2)13-4-3-5-15(13)27-18/h6-8,10,22H,3-5,9H2,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeyAOVQUGFFPXRROJ-JTQLQIEISA-N
XLogP3.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40987645
2-[[2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 32714814
methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9098938
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370506
methyl 2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100508121
methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16529428
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370514
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7546428
methyl 2-[(2-bromo-5-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55487993
methyl 2-[(2-propan-2-yloxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 115609864
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 40986114) is methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN[C@@H](C)c2ccc(F)cc2F)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is AOVQUGFFPXRROJ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c1-10(12-7-6-11(20)8-14(12)21)22-9-16(24)23-18-17(19(25)26-2)13-4-3-5-15(13)27-18/h6-8,10,22H,3-5,9H2,1-2H3,(H,23,24)/t10-/m0/s1.
What are the key properties of methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 394.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 40986114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).