6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C40H40Cl2N4O7S2 — CID 19050851

IUPAC6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C40H40Cl2N4O7S2/c1-6-52-38(50)33-27-18-19-46(39(51)53-40(3,4)5)22-32(27)55-37(33)45-34(47)23(2)54-26-15-10-14-25(20-26)43-36(49)31(21-28-29(41)16-11-17-30(28)42)44-35(48)24-12-8-7-9-13-24/h7-17,20-21,23H,6,18-19,22H2,1-5H3,(H,43,49)(H,44,48)(H,45,47)/b31-21+
InChIKeyWVLCYAWAFUUMQW-NJZRLIGZSA-N
MW823.82 g/mol
LogP9.05
Rot. Bonds11

About 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 19050851) has the molecular formula C40H40Cl2N4O7S2 and a molecular weight of 823.82 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID19050851
Molecular FormulaC40H40Cl2N4O7S2
Molecular Weight823.82 g/mol
Exact Mass822.17
IUPAC Name6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C40H40Cl2N4O7S2/c1-6-52-38(50)33-27-18-19-46(39(51)53-40(3,4)5)22-32(27)55-37(33)45-34(47)23(2)54-26-15-10-14-25(20-26)43-36(49)31(21-28-29(41)16-11-17-30(28)42)44-35(48)24-12-8-7-9-13-24/h7-17,20-21,23H,6,18-19,22H2,1-5H3,(H,43,49)(H,44,48)(H,45,47)/b31-21+
InChIKeyWVLCYAWAFUUMQW-NJZRLIGZSA-N
XLogP9.05
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.82
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate with MolForge

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Related Compounds

6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19052303
6-O-tert-butyl 3-O-methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19321974
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19053095
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19050983
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19051115
6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19052798
tert-butyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 19321971
6-O-tert-butyl 3-O-methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19051774
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
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19051841
6-O-tert-butyl 3-O-methyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19051378
6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19052666

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 19050851) is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is WVLCYAWAFUUMQW-NJZRLIGZSA-N. The full InChI is InChI=1S/C40H40Cl2N4O7S2/c1-6-52-38(50)33-27-18-19-46(39(51)53-40(3,4)5)22-32(27)55-37(33)45-34(47)23(2)54-26-15-10-14-25(20-26)43-36(49)31(21-28-29(41)16-11-17-30(28)42)44-35(48)24-12-8-7-9-13-24/h7-17,20-21,23H,6,18-19,22H2,1-5H3,(H,43,49)(H,44,48)(H,45,47)/b31-21+.
What are the key properties of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 823.82 g/mol, XLogP of 9.05, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 19050851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).