methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H27N3O4S — CID 18859199

IUPACmethyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(N3CCc4cc5ccc(OC)cc5nc43)cc2)sc2c1CCCC2
InChIInChI=1S/C29H27N3O4S/c1-35-21-12-9-18-15-19-13-14-32(26(19)30-23(18)16-21)20-10-7-17(8-11-20)27(33)31-28-25(29(34)36-2)22-5-3-4-6-24(22)37-28/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,31,33)
InChIKeyOEBKKHGSKXGVNR-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.92
Rot. Bonds5

About methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18859199) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18859199
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Namemethyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(N3CCc4cc5ccc(OC)cc5nc43)cc2)sc2c1CCCC2
InChIInChI=1S/C29H27N3O4S/c1-35-21-12-9-18-15-19-13-14-32(26(19)30-23(18)16-21)20-10-7-17(8-11-20)27(33)31-28-25(29(34)36-2)22-5-3-4-6-24(22)37-28/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,31,33)
InChIKeyOEBKKHGSKXGVNR-UHFFFAOYSA-N
XLogP5.92
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate
CID 18859254
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
N-(4-chloro-2-methylphenyl)-4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzamide
CID 18859191
N-(2,5-dimethylphenyl)-4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzamide
CID 18859194
N-(4-iodophenyl)-4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzamide
CID 18859249
N-(5-chloro-2-pyridinyl)-4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzamide
CID 18859231
4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 18859300
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 760014
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzamide
CID 18859173
methyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1167079
4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 18859143

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18859199) is methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(N3CCc4cc5ccc(OC)cc5nc43)cc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OEBKKHGSKXGVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-35-21-12-9-18-15-19-13-14-32(26(19)30-23(18)16-21)20-10-7-17(8-11-20)27(33)31-28-25(29(34)36-2)22-5-3-4-6-24(22)37-28/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,31,33).
What are the key properties of methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18859199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).