6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C37H39N3O6S2 — CID 18911606

IUPAC6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(C)cc3)c2)c2ccccc2)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C37H39N3O6S2/c1-6-45-35(43)30-28-19-20-40(36(44)46-37(3,4)5)22-29(28)48-34(30)39-33(42)31(24-11-8-7-9-12-24)47-27-14-10-13-26(21-27)38-32(41)25-17-15-23(2)16-18-25/h7-18,21,31H,6,19-20,22H2,1-5H3,(H,38,41)(H,39,42)
InChIKeyMKDINRHRNBWKER-UHFFFAOYSA-N
MW685.87 g/mol
LogP8.25
Rot. Bonds9

About 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 18911606) has the molecular formula C37H39N3O6S2 and a molecular weight of 685.87 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-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-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID18911606
Molecular FormulaC37H39N3O6S2
Molecular Weight685.87 g/mol
Exact Mass685.23
IUPAC Name6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(C)cc3)c2)c2ccccc2)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C37H39N3O6S2/c1-6-45-35(43)30-28-19-20-40(36(44)46-37(3,4)5)22-29(28)48-34(30)39-33(42)31(24-11-8-7-9-12-24)47-27-14-10-13-26(21-27)38-32(41)25-17-15-23(2)16-18-25/h7-18,21,31H,6,19-20,22H2,1-5H3,(H,38,41)(H,39,42)
InChIKeyMKDINRHRNBWKER-UHFFFAOYSA-N
XLogP8.25
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-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-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18909758
8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18898478
6-O-tert-butyl 3-O-methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18912133
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
ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18911735
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
6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19051610
6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19052270
ethyl 6-acetyl-2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18909095
ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911587
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18910583
ethyl 6-acetyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18910415

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-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-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 18911606) is 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-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-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-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-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(C)cc3)c2)c2ccccc2)sc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is MKDINRHRNBWKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O6S2/c1-6-45-35(43)30-28-19-20-40(36(44)46-37(3,4)5)22-29(28)48-34(30)39-33(42)31(24-11-8-7-9-12-24)47-27-14-10-13-26(21-27)38-32(41)25-17-15-23(2)16-18-25/h7-18,21,31H,6,19-20,22H2,1-5H3,(H,38,41)(H,39,42).
What are the key properties of 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 685.87 g/mol, XLogP of 8.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 18911606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).