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

C39H37N3O6S2 — CID 18912133

IUPAC6-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
SMILESCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc4ccccc4c3)c2)c2ccccc2)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C39H37N3O6S2/c1-39(2,3)48-38(46)42-20-19-30-31(23-42)50-36(32(30)37(45)47-4)41-35(44)33(25-12-6-5-7-13-25)49-29-16-10-15-28(22-29)40-34(43)27-18-17-24-11-8-9-14-26(24)21-27/h5-18,21-22,33H,19-20,23H2,1-4H3,(H,40,43)(H,41,44)
InChIKeyDIUKFMXUNJVJKX-UHFFFAOYSA-N
MW707.87 g/mol
LogP8.71
Rot. Bonds8

About 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

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 (PubChem CID 18912133) has the molecular formula C39H37N3O6S2 and a molecular weight of 707.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID18912133
Molecular FormulaC39H37N3O6S2
Molecular Weight707.87 g/mol
Exact Mass707.21
IUPAC Name6-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
SMILESCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc4ccccc4c3)c2)c2ccccc2)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C39H37N3O6S2/c1-39(2,3)48-38(46)42-20-19-30-31(23-42)50-36(32(30)37(45)47-4)41-35(44)33(25-12-6-5-7-13-25)49-29-16-10-15-28(22-29)40-34(43)27-18-17-24-11-8-9-14-26(24)21-27/h5-18,21-22,33H,19-20,23H2,1-4H3,(H,40,43)(H,41,44)
InChIKeyDIUKFMXUNJVJKX-UHFFFAOYSA-N
XLogP8.71
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
methyl 6-acetyl-2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18910020
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-[[(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 19052797
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
6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19053853
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
6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18909955
6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19051477
tert-butyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 18908830
6-O-tert-butyl 3-O-methyl 2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18908800
6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18911704

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc4ccccc4c3)c2)c2ccccc2)sc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is DIUKFMXUNJVJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O6S2/c1-39(2,3)48-38(46)42-20-19-30-31(23-42)50-36(32(30)37(45)47-4)41-35(44)33(25-12-6-5-7-13-25)49-29-16-10-15-28(22-29)40-34(43)27-18-17-24-11-8-9-14-26(24)21-27/h5-18,21-22,33H,19-20,23H2,1-4H3,(H,40,43)(H,41,44).
What are the key properties of 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?
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 has a molecular weight of 707.87 g/mol, XLogP of 8.71, 8 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-methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 18912133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).