ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate

C36H42N2O4S — CID 5158728

IUPACethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
SMILESCCCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OCC)CCCCCCCCCC4)c3ccccc3n2)cc1
InChIInChI=1S/C36H42N2O4S/c1-3-23-42-26-21-19-25(20-22-26)31-24-29(27-15-13-14-17-30(27)37-31)34(39)38-35-33(36(40)41-4-2)28-16-11-9-7-5-6-8-10-12-18-32(28)43-35/h13-15,17,19-22,24H,3-12,16,18,23H2,1-2H3,(H,38,39)
InChIKeyMSVLYEBYEGWXGN-UHFFFAOYSA-N
MW598.81 g/mol
LogP9.40
Rot. Bonds8

About ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate

ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate (PubChem CID 5158728) has the molecular formula C36H42N2O4S and a molecular weight of 598.81 g/mol. Its IUPAC name is ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
PubChem CID5158728
Molecular FormulaC36H42N2O4S
Molecular Weight598.81 g/mol
Exact Mass598.29
IUPAC Nameethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
SMILESCCCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OCC)CCCCCCCCCC4)c3ccccc3n2)cc1
InChIInChI=1S/C36H42N2O4S/c1-3-23-42-26-21-19-25(20-22-26)31-24-29(27-15-13-14-17-30(27)37-31)34(39)38-35-33(36(40)41-4-2)28-16-11-9-7-5-6-8-10-12-18-32(28)43-35/h13-15,17,19-22,24H,3-12,16,18,23H2,1-2H3,(H,38,39)
InChIKeyMSVLYEBYEGWXGN-UHFFFAOYSA-N
XLogP9.40
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate with MolForge

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Related Compounds

propyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3593801
propyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4999711
methyl 2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17384772
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4129105
ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2162733
methyl 2-[[2-(3-ethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4249670
propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4578167
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4161098
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4084570
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862556
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide
CID 995273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate (CID 5158728) is ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate is CCCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OCC)CCCCCCCCCC4)c3ccccc3n2)cc1.
What is the InChIKey of ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The InChIKey is MSVLYEBYEGWXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O4S/c1-3-23-42-26-21-19-25(20-22-26)31-24-29(27-15-13-14-17-30(27)37-31)34(39)38-35-33(36(40)41-4-2)28-16-11-9-7-5-6-8-10-12-18-32(28)43-35/h13-15,17,19-22,24H,3-12,16,18,23H2,1-2H3,(H,38,39).
What are the key properties of ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate has a molecular weight of 598.81 g/mol, XLogP of 9.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate is sourced from PubChem (CID 5158728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).