4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C36H34N2O8S2 — CID 18898030

IUPAC4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C36H34N2O8S2/c1-3-28(47-24-12-8-11-23(19-24)37-31(39)25-15-14-22(34(41)42)17-27(25)35(43)44)32(40)38-33-30(36(45)46-4-2)26-16-13-21(18-29(26)48-33)20-9-6-5-7-10-20/h5-12,14-15,17,19,21,28H,3-4,13,16,18H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyPONMVJVHWOCBPA-UHFFFAOYSA-N
MW686.81 g/mol
LogP7.36
Rot. Bonds12

About 4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18898030) has the molecular formula C36H34N2O8S2 and a molecular weight of 686.81 g/mol. Its IUPAC name is 4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID18898030
Molecular FormulaC36H34N2O8S2
Molecular Weight686.81 g/mol
Exact Mass686.18
IUPAC Name4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C36H34N2O8S2/c1-3-28(47-24-12-8-11-23(19-24)37-31(39)25-15-14-22(34(41)42)17-27(25)35(43)44)32(40)38-33-30(36(45)46-4-2)26-16-13-21(18-29(26)48-33)20-9-6-5-7-10-20/h5-12,14-15,17,19,21,28H,3-4,13,16,18H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyPONMVJVHWOCBPA-UHFFFAOYSA-N
XLogP7.36
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19317936
ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19317611
ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909178
ethyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23099528
ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911587
ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18912086
ethyl 6-tert-butyl-2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911558
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051822
ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909904
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911884
ethyl 2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910267
ethyl 6-tert-butyl-2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19317483

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18898030) is 4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of 4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is PONMVJVHWOCBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O8S2/c1-3-28(47-24-12-8-11-23(19-24)37-31(39)25-15-14-22(34(41)42)17-27(25)35(43)44)32(40)38-33-30(36(45)46-4-2)26-16-13-21(18-29(26)48-33)20-9-6-5-7-10-20/h5-12,14-15,17,19,21,28H,3-4,13,16,18H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44).
What are the key properties of 4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 686.81 g/mol, XLogP of 7.36, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18898030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).