propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H26N2O5S — CID 4677641

IUPACpropan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc2c1CCCC2
InChIInChI=1S/C29H26N2O5S/c1-16(2)36-29(33)26-19-8-4-6-10-25(19)37-28(26)31-27(32)20-14-22(30-21-9-5-3-7-18(20)21)17-11-12-23-24(13-17)35-15-34-23/h3,5,7,9,11-14,16H,4,6,8,10,15H2,1-2H3,(H,31,32)
InChIKeyHOGKYLXKFGNYOV-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.39
Rot. Bonds5

About propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4677641) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4677641
Molecular FormulaC29H26N2O5S
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Namepropan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc2c1CCCC2
InChIInChI=1S/C29H26N2O5S/c1-16(2)36-29(33)26-19-8-4-6-10-25(19)37-28(26)31-27(32)20-14-22(30-21-9-5-3-7-18(20)21)17-11-12-23-24(13-17)35-15-34-23/h3,5,7,9,11-14,16H,4,6,8,10,15H2,1-2H3,(H,31,32)
InChIKeyHOGKYLXKFGNYOV-UHFFFAOYSA-N
XLogP6.39
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4161098
propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19513230
methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4117108
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113
methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3349826
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1017969
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3659713
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4129105
propyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3593801
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-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4999711
methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3265330

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4677641) is propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HOGKYLXKFGNYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-16(2)36-29(33)26-19-8-4-6-10-25(19)37-28(26)31-27(32)20-14-22(30-21-9-5-3-7-18(20)21)17-11-12-23-24(13-17)35-15-34-23/h3,5,7,9,11-14,16H,4,6,8,10,15H2,1-2H3,(H,31,32).
What are the key properties of propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4677641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).