methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C33H32N2O6S2 — CID 18909540

IUPACmethyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C33H32N2O6S2/c1-39-26-15-13-22(16-27(26)40-2)31(37)34-23-10-7-11-24(18-23)42-19-29(36)35-32-30(33(38)41-3)25-14-12-21(17-28(25)43-32)20-8-5-4-6-9-20/h4-11,13,15-16,18,21H,12,14,17,19H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyJLIJKWGMUCJOEY-UHFFFAOYSA-N
MW616.76 g/mol
LogP6.81
Rot. Bonds10

About methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18909540) has the molecular formula C33H32N2O6S2 and a molecular weight of 616.76 g/mol. Its IUPAC name is methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18909540
Molecular FormulaC33H32N2O6S2
Molecular Weight616.76 g/mol
Exact Mass616.17
IUPAC Namemethyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C33H32N2O6S2/c1-39-26-15-13-22(16-27(26)40-2)31(37)34-23-10-7-11-24(18-23)42-19-29(36)35-32-30(33(38)41-3)25-14-12-21(17-28(25)43-32)20-8-5-4-6-9-20/h4-11,13,15-16,18,21H,12,14,17,19H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyJLIJKWGMUCJOEY-UHFFFAOYSA-N
XLogP6.81
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897864
ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910993
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051656
6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18909559
ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910861
methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19054560
N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18911381
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19322384
methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18912056
methyl 6-methyl-2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911258
ethyl 6-phenyl-2-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909145
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19052976

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18909540) is methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JLIJKWGMUCJOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6S2/c1-39-26-15-13-22(16-27(26)40-2)31(37)34-23-10-7-11-24(18-23)42-19-29(36)35-32-30(33(38)41-3)25-14-12-21(17-28(25)43-32)20-8-5-4-6-9-20/h4-11,13,15-16,18,21H,12,14,17,19H2,1-3H3,(H,34,37)(H,35,36).
What are the key properties of methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 616.76 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18909540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).