methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H31NO6S — CID 45129108

IUPACmethyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)cc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C31H31NO6S/c1-5-38-21-12-10-18(11-13-21)23-15-20(14-19-16-25(35-2)26(36-3)17-24(19)23)29(33)32-30-28(31(34)37-4)22-8-6-7-9-27(22)39-30/h10-17H,5-9H2,1-4H3,(H,32,33)
InChIKeyXPLUSCDQJUYRIP-UHFFFAOYSA-N
MW545.66 g/mol
LogP6.90
Rot. Bonds8

About methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 45129108) has the molecular formula C31H31NO6S and a molecular weight of 545.66 g/mol. Its IUPAC name is methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID45129108
Molecular FormulaC31H31NO6S
Molecular Weight545.66 g/mol
Exact Mass545.19
IUPAC Namemethyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)cc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C31H31NO6S/c1-5-38-21-12-10-18(11-13-21)23-15-20(14-19-16-25(35-2)26(36-3)17-24(19)23)29(33)32-30-28(31(34)37-4)22-8-6-7-9-27(22)39-30/h10-17H,5-9H2,1-4H3,(H,32,33)
InChIKeyXPLUSCDQJUYRIP-UHFFFAOYSA-N
XLogP6.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16832116
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538680
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073759
methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55763203
methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4948865
methyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1167079
propyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4626289
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
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282917
methyl 2-[[2-(3-ethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4249670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 45129108) is methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)cc3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XPLUSCDQJUYRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO6S/c1-5-38-21-12-10-18(11-13-21)23-15-20(14-19-16-25(35-2)26(36-3)17-24(19)23)29(33)32-30-28(31(34)37-4)22-8-6-7-9-27(22)39-30/h10-17H,5-9H2,1-4H3,(H,32,33).
What are the key properties of methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 45129108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).