methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C41H35Cl2N3O5S2 — CID 19322615

IUPACmethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(Cl)cc3Cl)NC(=O)c3ccccc3)c2)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C41H35Cl2N3O5S2/c1-24(37(47)46-40-36(41(50)51-2)32-19-17-27(21-35(32)53-40)25-10-5-3-6-11-25)52-31-15-9-14-30(23-31)44-39(49)34(20-28-16-18-29(42)22-33(28)43)45-38(48)26-12-7-4-8-13-26/h3-16,18,20,22-24,27H,17,19,21H2,1-2H3,(H,44,49)(H,45,48)(H,46,47)/b34-20+
InChIKeyMWNLCYFYPWHCJF-QXUDOOCXSA-N
MW784.79 g/mol
LogP9.64
Rot. Bonds11

About methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19322615) has the molecular formula C41H35Cl2N3O5S2 and a molecular weight of 784.79 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19322615
Molecular FormulaC41H35Cl2N3O5S2
Molecular Weight784.79 g/mol
Exact Mass783.14
IUPAC Namemethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(Cl)cc3Cl)NC(=O)c3ccccc3)c2)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C41H35Cl2N3O5S2/c1-24(37(47)46-40-36(41(50)51-2)32-19-17-27(21-35(32)53-40)25-10-5-3-6-11-25)52-31-15-9-14-30(23-31)44-39(49)34(20-28-16-18-29(42)22-33(28)43)45-38(48)26-12-7-4-8-13-26/h3-16,18,20,22-24,27H,17,19,21H2,1-2H3,(H,44,49)(H,45,48)(H,46,47)/b34-20+
InChIKeyMWNLCYFYPWHCJF-QXUDOOCXSA-N
XLogP9.64
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.79
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19321956
methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19054659
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19050832
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19322549
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19050767
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051756
methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19321693
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19322624
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051854
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-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051161
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19050839

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19322615) is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(Cl)cc3Cl)NC(=O)c3ccccc3)c2)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MWNLCYFYPWHCJF-QXUDOOCXSA-N. The full InChI is InChI=1S/C41H35Cl2N3O5S2/c1-24(37(47)46-40-36(41(50)51-2)32-19-17-27(21-35(32)53-40)25-10-5-3-6-11-25)52-31-15-9-14-30(23-31)44-39(49)34(20-28-16-18-29(42)22-33(28)43)45-38(48)26-12-7-4-8-13-26/h3-16,18,20,22-24,27H,17,19,21H2,1-2H3,(H,44,49)(H,45,48)(H,46,47)/b34-20+.
What are the key properties of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 784.79 g/mol, XLogP of 9.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19322615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).