methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C19H20N2O4S2 — CID 7545973

IUPACmethyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ccccc2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C19H20N2O4S2/c1-12(22)21-9-8-14-15(10-21)27-18(17(14)19(24)25-2)20-16(23)11-26-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,20,23)
InChIKeyFZYBMDUPBQGRSS-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.17
Rot. Bonds5

About methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 7545973) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID7545973
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Namemethyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ccccc2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C19H20N2O4S2/c1-12(22)21-9-8-14-15(10-21)27-18(17(14)19(24)25-2)20-16(23)11-26-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,20,23)
InChIKeyFZYBMDUPBQGRSS-UHFFFAOYSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-acetyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3419733
methyl 6-acetyl-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41320619
methyl 6-acetyl-2-[[2-(2-chlorophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950289
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 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41235125
6-O-ethyl 3-O-methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16811092
methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 19054050
methyl 6-acetyl-2-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 19052466
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
methyl 6-acetyl-2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41340539
methyl 6-acetyl-2-[(2-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3415722
methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 19052070

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 7545973) is methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)CSc2ccccc2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is FZYBMDUPBQGRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-12(22)21-9-8-14-15(10-21)27-18(17(14)19(24)25-2)20-16(23)11-26-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,20,23).
What are the key properties of methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 7545973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).