methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H26N2O3S2 — CID 3861018

IUPACmethyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3cc(C)cc(C)c3cc2C)sc2c1CCCC2
InChIInChI=1S/C24H26N2O3S2/c1-13-9-14(2)17-11-15(3)22(25-18(17)10-13)30-12-20(27)26-23-21(24(28)29-4)16-7-5-6-8-19(16)31-23/h9-11H,5-8,12H2,1-4H3,(H,26,27)
InChIKeyKGGYZLYQASQNIE-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.62
Rot. Bonds5

About methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3861018) has the molecular formula C24H26N2O3S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3861018
Molecular FormulaC24H26N2O3S2
Molecular Weight454.62 g/mol
Exact Mass454.14
IUPAC Namemethyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3cc(C)cc(C)c3cc2C)sc2c1CCCC2
InChIInChI=1S/C24H26N2O3S2/c1-13-9-14(2)17-11-15(3)22(25-18(17)10-13)30-12-20(27)26-23-21(24(28)29-4)16-7-5-6-8-19(16)31-23/h9-11H,5-8,12H2,1-4H3,(H,26,27)
InChIKeyKGGYZLYQASQNIE-UHFFFAOYSA-N
XLogP5.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132585
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136685398
methyl 2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19730147
methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2214165
ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1034114
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19630169
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8813197
methyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18894574
methyl 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833318
methyl 2-[(2,4,6-trimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 718811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3861018) is methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc3cc(C)cc(C)c3cc2C)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KGGYZLYQASQNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S2/c1-13-9-14(2)17-11-15(3)22(25-18(17)10-13)30-12-20(27)26-23-21(24(28)29-4)16-7-5-6-8-19(16)31-23/h9-11H,5-8,12H2,1-4H3,(H,26,27).
What are the key properties of methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 454.62 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3861018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).