ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H19FN2O3S — CID 4732263

IUPACethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(C)nc3ccc(F)cc23)sc2c1CCC2
InChIInChI=1S/C21H19FN2O3S/c1-3-27-21(26)18-13-5-4-6-17(13)28-20(18)24-19(25)15-9-11(2)23-16-8-7-12(22)10-14(15)16/h7-10H,3-6H2,1-2H3,(H,24,25)
InChIKeyPEASOCJQSOYODA-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.66
Rot. Bonds4

About ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4732263) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4732263
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Nameethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(C)nc3ccc(F)cc23)sc2c1CCC2
InChIInChI=1S/C21H19FN2O3S/c1-3-27-21(26)18-13-5-4-6-17(13)28-20(18)24-19(25)15-9-11(2)23-16-8-7-12(22)10-14(15)16/h7-10H,3-6H2,1-2H3,(H,24,25)
InChIKeyPEASOCJQSOYODA-UHFFFAOYSA-N
XLogP4.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide
CID 108802472
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide
CID 108802498
ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 43968572
ethyl 2-[(2-methylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7065773
ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4087523
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]pyridine-4-carboxylate
CID 108811140
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19440605
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4732263) is ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(C)nc3ccc(F)cc23)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is PEASOCJQSOYODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-3-27-21(26)18-13-5-4-6-17(13)28-20(18)24-19(25)15-9-11(2)23-16-8-7-12(22)10-14(15)16/h7-10H,3-6H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4732263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).