ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C26H31N3O3S2 — CID 23970088

IUPACethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc3nc4c(cc3c2N)CC(C)CC4)sc2c1CCCCCC2
InChIInChI=1S/C26H31N3O3S2/c1-3-32-26(31)20-16-8-6-4-5-7-9-19(16)33-25(20)29-23(30)22-21(27)17-13-15-12-14(2)10-11-18(15)28-24(17)34-22/h13-14H,3-12,27H2,1-2H3,(H,29,30)
InChIKeyJKUUTMWSHAWRAI-UHFFFAOYSA-N
MW497.69 g/mol
LogP6.15
Rot. Bonds4

About ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 23970088) has the molecular formula C26H31N3O3S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID23970088
Molecular FormulaC26H31N3O3S2
Molecular Weight497.69 g/mol
Exact Mass497.18
IUPAC Nameethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc3nc4c(cc3c2N)CC(C)CC4)sc2c1CCCCCC2
InChIInChI=1S/C26H31N3O3S2/c1-3-32-26(31)20-16-8-6-4-5-7-9-19(16)33-25(20)29-23(30)22-21(27)17-13-15-12-14(2)10-11-18(15)28-24(17)34-22/h13-14H,3-12,27H2,1-2H3,(H,29,30)
InChIKeyJKUUTMWSHAWRAI-UHFFFAOYSA-N
XLogP6.15
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[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-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23997887
ethyl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22331779
ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23830029
ethyl 2-[(3-amino-6-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23970102
2-O-ethyl 4-O-methyl 5-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23728189
ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23970096
ethyl 6-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4591239
ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 23772072
[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23791179
(6S)-3-amino-N-(2,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1025352
ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9123342
3-amino-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23830170

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 23970088) is ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc3nc4c(cc3c2N)CC(C)CC4)sc2c1CCCCCC2.
What is the InChIKey of ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is JKUUTMWSHAWRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S2/c1-3-32-26(31)20-16-8-6-4-5-7-9-19(16)33-25(20)29-23(30)22-21(27)17-13-15-12-14(2)10-11-18(15)28-24(17)34-22/h13-14H,3-12,27H2,1-2H3,(H,29,30).
What are the key properties of ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 497.69 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23970088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).