ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C24H26N4O3S2 — CID 17079061

IUPACethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nccc(C)n2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C24H26N4O3S2/c1-3-31-23(30)21-18-10-12-28(13-17-7-5-4-6-8-17)14-19(18)33-22(21)27-20(29)15-32-24-25-11-9-16(2)26-24/h4-9,11H,3,10,12-15H2,1-2H3,(H,27,29)
InChIKeyIIJIXXSYGDECNE-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.31
Rot. Bonds8

About ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 17079061) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID17079061
Molecular FormulaC24H26N4O3S2
Molecular Weight482.63 g/mol
Exact Mass482.14
IUPAC Nameethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nccc(C)n2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C24H26N4O3S2/c1-3-31-23(30)21-18-10-12-28(13-17-7-5-4-6-8-17)14-19(18)33-22(21)27-20(29)15-32-24-25-11-9-16(2)26-24/h4-9,11H,3,10,12-15H2,1-2H3,(H,27,29)
InChIKeyIIJIXXSYGDECNE-UHFFFAOYSA-N
XLogP4.31
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6469712
ethyl 6-benzyl-2-[(2-phenoxyacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 2326953
ethyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806136
ethyl 6-benzyl-2-[(2-piperidin-1-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10388594
ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29057867
ethyl 6-benzyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 30851447
ethyl 6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806121
ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973199
ethyl 6-benzyl-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 2429393
ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 17079029
ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7545019
ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 121023558

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 17079061) is ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nccc(C)n2)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is IIJIXXSYGDECNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-3-31-23(30)21-18-10-12-28(13-17-7-5-4-6-8-17)14-19(18)33-22(21)27-20(29)15-32-24-25-11-9-16(2)26-24/h4-9,11H,3,10,12-15H2,1-2H3,(H,27,29).
What are the key properties of ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 17079061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).