methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C30H29N3O6S2 — CID 121045256

IUPACmethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C30H29N3O6S2/c1-38-23-12-14-24(15-13-23)41(36,37)32-22-10-8-21(9-11-22)28(34)31-29-27(30(35)39-2)25-16-17-33(19-26(25)40-29)18-20-6-4-3-5-7-20/h3-15,32H,16-19H2,1-2H3,(H,31,34)
InChIKeyOMPDKFMHAHDVDF-UHFFFAOYSA-N
MW591.71 g/mol
LogP5.15
Rot. Bonds9

About methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 121045256) has the molecular formula C30H29N3O6S2 and a molecular weight of 591.71 g/mol. Its IUPAC name is methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID121045256
Molecular FormulaC30H29N3O6S2
Molecular Weight591.71 g/mol
Exact Mass591.15
IUPAC Namemethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C30H29N3O6S2/c1-38-23-12-14-24(15-13-23)41(36,37)32-22-10-8-21(9-11-22)28(34)31-29-27(30(35)39-2)25-16-17-33(19-26(25)40-29)18-20-6-4-3-5-7-20/h3-15,32H,16-19H2,1-2H3,(H,31,34)
InChIKeyOMPDKFMHAHDVDF-UHFFFAOYSA-N
XLogP5.15
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 121045252
methyl 6-benzyl-2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 121041383
methyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3277881
methyl 6-benzyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973425
methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806182
methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43947117
methyl 6-benzyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806183
methyl 6-benzyl-2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18909942
methyl 2-acetamido-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5055195
methyl 6-benzyl-2-[(2-methoxycarbonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950176
ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 121041585
ethyl 6-benzyl-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4099251

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 121045256) is methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is OMPDKFMHAHDVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6S2/c1-38-23-12-14-24(15-13-23)41(36,37)32-22-10-8-21(9-11-22)28(34)31-29-27(30(35)39-2)25-16-17-33(19-26(25)40-29)18-20-6-4-3-5-7-20/h3-15,32H,16-19H2,1-2H3,(H,31,34).
What are the key properties of methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 121045256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).