methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate

C35H32N2O5S — CID 4633361

IUPACmethyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
SMILESCCCCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)-c3ccc(OC)cc3CC4)c3ccccc3n2)c1
InChIInChI=1S/C35H32N2O5S/c1-4-5-17-42-24-10-8-9-22(19-24)29-20-27(26-11-6-7-12-28(26)36-29)33(38)37-34-32(35(39)41-3)31-25-15-14-23(40-2)18-21(25)13-16-30(31)43-34/h6-12,14-15,18-20H,4-5,13,16-17H2,1-3H3,(H,37,38)
InChIKeyLXHGYKTVJNFWOL-UHFFFAOYSA-N
MW592.72 g/mol
LogP7.96
Rot. Bonds9

About methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate

methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate (PubChem CID 4633361) has the molecular formula C35H32N2O5S and a molecular weight of 592.72 g/mol. Its IUPAC name is methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
PubChem CID4633361
Molecular FormulaC35H32N2O5S
Molecular Weight592.72 g/mol
Exact Mass592.20
IUPAC Namemethyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
SMILESCCCCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)-c3ccc(OC)cc3CC4)c3ccccc3n2)c1
InChIInChI=1S/C35H32N2O5S/c1-4-5-17-42-24-10-8-9-22(19-24)29-20-27(26-11-6-7-12-28(26)36-29)33(38)37-34-32(35(39)41-3)31-25-15-14-23(40-2)18-21(25)13-16-30(31)43-34/h6-12,14-15,18-20H,4-5,13,16-17H2,1-3H3,(H,37,38)
InChIKeyLXHGYKTVJNFWOL-UHFFFAOYSA-N
XLogP7.96
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17384772
methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 17384714
methyl 2-[[2-(3-ethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4249670
2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide
CID 5222667
propyl (6R)-2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7026794
2-(3-butoxyphenyl)quinoline-4-carbohydrazide
CID 3492380
ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 17384750
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide
CID 995273
butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4591939
2-(3-butoxyphenyl)-N-pyridin-3-ylquinoline-4-carboxamide
CID 56692982
butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate
CID 4298118

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate?
The IUPAC name of methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate (CID 4633361) is methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate is CCCCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)-c3ccc(OC)cc3CC4)c3ccccc3n2)c1.
What is the InChIKey of methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate?
The InChIKey is LXHGYKTVJNFWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O5S/c1-4-5-17-42-24-10-8-9-22(19-24)29-20-27(26-11-6-7-12-28(26)36-29)33(38)37-34-32(35(39)41-3)31-25-15-14-23(40-2)18-21(25)13-16-30(31)43-34/h6-12,14-15,18-20H,4-5,13,16-17H2,1-3H3,(H,37,38).
What are the key properties of methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate?
methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate has a molecular weight of 592.72 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate is sourced from PubChem (CID 4633361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).