ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C24H30N2O3S — CID 22194620

IUPACethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCCc3cc(C)ccc32)sc2c1CCCCC2
InChIInChI=1S/C24H30N2O3S/c1-3-29-24(28)22-18-9-5-4-6-10-20(18)30-23(22)25-21(27)15-26-13-7-8-17-14-16(2)11-12-19(17)26/h11-12,14H,3-10,13,15H2,1-2H3,(H,25,27)
InChIKeyTWRJEPIDCRMIMB-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.89
Rot. Bonds5

About ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 22194620) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID22194620
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Nameethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCCc3cc(C)ccc32)sc2c1CCCCC2
InChIInChI=1S/C24H30N2O3S/c1-3-29-24(28)22-18-9-5-4-6-10-20(18)30-23(22)25-21(27)15-26-13-7-8-17-14-16(2)11-12-19(17)26/h11-12,14H,3-10,13,15H2,1-2H3,(H,25,27)
InChIKeyTWRJEPIDCRMIMB-UHFFFAOYSA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17265640
methyl 5-ethyl-2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22194579
ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22198873
methyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22194618
ethyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22200036
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 986403
ethyl 2-[[2-[(4-chlorophenyl)methylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11837269
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
ethyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4607771

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 22194620) is ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCCc3cc(C)ccc32)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is TWRJEPIDCRMIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-3-29-24(28)22-18-9-5-4-6-10-20(18)30-23(22)25-21(27)15-26-13-7-8-17-14-16(2)11-12-19(17)26/h11-12,14H,3-10,13,15H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 426.58 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 22194620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).