ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C47H49N3O7S2 — CID 19051331

IUPACethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cc(OC)ccc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C47H49N3O7S2/c1-7-57-46(54)40-36-23-21-32(47(2,3)4)27-39(36)59-45(40)50-44(53)41(29-15-10-8-11-16-29)58-35-20-14-19-33(28-35)48-43(52)37(49-42(51)30-17-12-9-13-18-30)26-31-25-34(55-5)22-24-38(31)56-6/h8-20,22,24-26,28,32,41H,7,21,23,27H2,1-6H3,(H,48,52)(H,49,51)(H,50,53)/b37-26+
InChIKeyDFVQRXVDOWKLGE-AVLPFNLUSA-N
MW832.06 g/mol
LogP9.97
Rot. Bonds14

About ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19051331) has the molecular formula C47H49N3O7S2 and a molecular weight of 832.06 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19051331
Molecular FormulaC47H49N3O7S2
Molecular Weight832.06 g/mol
Exact Mass831.30
IUPAC Nameethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cc(OC)ccc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C47H49N3O7S2/c1-7-57-46(54)40-36-23-21-32(47(2,3)4)27-39(36)59-45(40)50-44(53)41(29-15-10-8-11-16-29)58-35-20-14-19-33(28-35)48-43(52)37(49-42(51)30-17-12-9-13-18-30)26-31-25-34(55-5)22-24-38(31)56-6/h8-20,22,24-26,28,32,41H,7,21,23,27H2,1-6H3,(H,48,52)(H,49,51)(H,50,53)/b37-26+
InChIKeyDFVQRXVDOWKLGE-AVLPFNLUSA-N
XLogP9.97
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.06
LogP ≤ 59.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-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-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051232
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051298
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19052123
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051133
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051034
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051461
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19322454
methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19053574
methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19052518
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19054097
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
ethyl 2-[[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051995

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19051331) is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cc(OC)ccc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DFVQRXVDOWKLGE-AVLPFNLUSA-N. The full InChI is InChI=1S/C47H49N3O7S2/c1-7-57-46(54)40-36-23-21-32(47(2,3)4)27-39(36)59-45(40)50-44(53)41(29-15-10-8-11-16-29)58-35-20-14-19-33(28-35)48-43(52)37(49-42(51)30-17-12-9-13-18-30)26-31-25-34(55-5)22-24-38(31)56-6/h8-20,22,24-26,28,32,41H,7,21,23,27H2,1-6H3,(H,48,52)(H,49,51)(H,50,53)/b37-26+.
What are the key properties of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 832.06 g/mol, XLogP of 9.97, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19051331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).