ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C23H24N2O4S2 — CID 1034114

IUPACethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccc(OC)cc3n2)sc2c1CCC2
InChIInChI=1S/C23H24N2O4S2/c1-4-29-23(27)21-16-6-5-7-18(16)31-22(21)25-19(26)12-30-20-10-13(2)15-9-8-14(28-3)11-17(15)24-20/h8-11H,4-7,12H2,1-3H3,(H,25,26)
InChIKeyFWJUGNPTKFVCMN-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.01
Rot. Bonds7

About ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1034114) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1034114
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC Nameethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccc(OC)cc3n2)sc2c1CCC2
InChIInChI=1S/C23H24N2O4S2/c1-4-29-23(27)21-16-6-5-7-18(16)31-22(21)25-19(26)12-30-20-10-13(2)15-9-8-14(28-3)11-17(15)24-20/h8-11H,4-7,12H2,1-3H3,(H,25,26)
InChIKeyFWJUGNPTKFVCMN-UHFFFAOYSA-N
XLogP5.01
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3956012
ethyl 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126120035
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909945
ethyl 2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42087998
ethyl (6S)-6-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2139622
ethyl 2-[[2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17302864
ethyl 2-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19730786
ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3144657
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 108807811
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
ethyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6469712
ethyl 2-[[2-[[5-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5160972

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1034114) is ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccc(OC)cc3n2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is FWJUGNPTKFVCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-4-29-23(27)21-16-6-5-7-18(16)31-22(21)25-19(26)12-30-20-10-13(2)15-9-8-14(28-3)11-17(15)24-20/h8-11H,4-7,12H2,1-3H3,(H,25,26).
What are the key properties of ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1034114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).