4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate

C20H17NO7S-2 — CID 7386524

IUPAC4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C(=O)[O-])cc2C(=O)[O-])sc2c1CCCC2
InChIInChI=1S/C20H19NO7S/c1-2-28-20(27)15-12-5-3-4-6-14(12)29-17(15)21-16(22)11-8-7-10(18(23)24)9-13(11)19(25)26/h7-9H,2-6H2,1H3,(H,21,22)(H,23,24)(H,25,26)/p-2
InChIKeyCSOUBZAABYRNDW-UHFFFAOYSA-L
MW415.42 g/mol
LogP0.78
Rot. Bonds6

About 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate

4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate (PubChem CID 7386524) has the molecular formula C20H17NO7S-2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate
PubChem CID7386524
Molecular FormulaC20H17NO7S-2
Molecular Weight415.42 g/mol
Exact Mass415.07
IUPAC Name4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C(=O)[O-])cc2C(=O)[O-])sc2c1CCCC2
InChIInChI=1S/C20H19NO7S/c1-2-28-20(27)15-12-5-3-4-6-14(12)29-17(15)21-16(22)11-8-7-10(18(23)24)9-13(11)19(25)26/h7-9H,2-6H2,1H3,(H,21,22)(H,23,24)(H,25,26)/p-2
InChIKeyCSOUBZAABYRNDW-UHFFFAOYSA-L
XLogP0.78
TPSA135.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4580647
ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4087523
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[(2-methylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7065773
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579207
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1001464

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate (CID 7386524) is 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate is CCOC(=O)c1c(NC(=O)c2ccc(C(=O)[O-])cc2C(=O)[O-])sc2c1CCCC2.
What is the InChIKey of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate?
The InChIKey is CSOUBZAABYRNDW-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H19NO7S/c1-2-28-20(27)15-12-5-3-4-6-14(12)29-17(15)21-16(22)11-8-7-10(18(23)24)9-13(11)19(25)26/h7-9H,2-6H2,1H3,(H,21,22)(H,23,24)(H,25,26)/p-2.
What are the key properties of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate?
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate has a molecular weight of 415.42 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 7386524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).