methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H26Cl2N2O4S2 — CID 18909350

IUPACmethyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C31H26Cl2N2O4S2/c1-39-31(38)26-23-12-5-6-13-25(23)41-30(26)35-29(37)27(18-8-3-2-4-9-18)40-21-11-7-10-20(17-21)34-28(36)22-15-14-19(32)16-24(22)33/h2-4,7-11,14-17,27H,5-6,12-13H2,1H3,(H,34,36)(H,35,37)
InChIKeyGEHWKKASDGICSD-UHFFFAOYSA-N
MW625.60 g/mol
LogP8.44
Rot. Bonds8

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

methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18909350) has the molecular formula C31H26Cl2N2O4S2 and a molecular weight of 625.60 g/mol. Its IUPAC name is methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18909350
Molecular FormulaC31H26Cl2N2O4S2
Molecular Weight625.60 g/mol
Exact Mass624.07
IUPAC Namemethyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C31H26Cl2N2O4S2/c1-39-31(38)26-23-12-5-6-13-25(23)41-30(26)35-29(37)27(18-8-3-2-4-9-18)40-21-11-7-10-20(17-21)34-28(36)22-15-14-19(32)16-24(22)33/h2-4,7-11,14-17,27H,5-6,12-13H2,1H3,(H,34,36)(H,35,37)
InChIKeyGEHWKKASDGICSD-UHFFFAOYSA-N
XLogP8.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.60
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897664
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19050806
methyl 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910792
methyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909746
2-[[3-[2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897665
methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909208
2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897575
2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897684
methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18910140
methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910429
ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911199
methyl 6-tert-butyl-2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910534

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18909350) is methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GEHWKKASDGICSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N2O4S2/c1-39-31(38)26-23-12-5-6-13-25(23)41-30(26)35-29(37)27(18-8-3-2-4-9-18)40-21-11-7-10-20(17-21)34-28(36)22-15-14-19(32)16-24(22)33/h2-4,7-11,14-17,27H,5-6,12-13H2,1H3,(H,34,36)(H,35,37).
What are the key properties of methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 625.60 g/mol, XLogP of 8.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18909350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).