6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C31H35N3O8S2 — CID 18909559

IUPAC6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C31H35N3O8S2/c1-31(2,3)42-30(38)34-13-12-21-24(16-34)44-28(26(21)29(37)41-6)33-25(35)17-43-20-9-7-8-19(15-20)32-27(36)18-10-11-22(39-4)23(14-18)40-5/h7-11,14-15H,12-13,16-17H2,1-6H3,(H,32,36)(H,33,35)
InChIKeyLOENHUOBMDGNMJ-UHFFFAOYSA-N
MW641.77 g/mol
LogP5.83
Rot. Bonds9

About 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 18909559) has the molecular formula C31H35N3O8S2 and a molecular weight of 641.77 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]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-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID18909559
Molecular FormulaC31H35N3O8S2
Molecular Weight641.77 g/mol
Exact Mass641.19
IUPAC Name6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C31H35N3O8S2/c1-31(2,3)42-30(38)34-13-12-21-24(16-34)44-28(26(21)29(37)41-6)33-25(35)17-43-20-9-7-8-19(15-20)32-27(36)18-10-11-22(39-4)23(14-18)40-5/h7-11,14-15H,12-13,16-17H2,1-6H3,(H,32,36)(H,33,35)
InChIKeyLOENHUOBMDGNMJ-UHFFFAOYSA-N
XLogP5.83
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19051411
6-O-tert-butyl 3-O-methyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18894585
6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19054711
methyl 6-acetyl-2-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18911406
methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909540
N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18909555
6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19322007
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-methyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19053127
6-O-tert-butyl 3-O-methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19052203
tert-butyl 3-cyano-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 18910744

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]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-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 18909559) is 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]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-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]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-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is LOENHUOBMDGNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O8S2/c1-31(2,3)42-30(38)34-13-12-21-24(16-34)44-28(26(21)29(37)41-6)33-25(35)17-43-20-9-7-8-19(15-20)32-27(36)18-10-11-22(39-4)23(14-18)40-5/h7-11,14-15H,12-13,16-17H2,1-6H3,(H,32,36)(H,33,35).
What are the key properties of 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 641.77 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 18909559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).