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

C19H18N4O4S — CID 7588954

IUPACmethyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCNC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C19H18N4O4S/c1-21-17(25)15-13-7-8-23(19(26)27-2)10-14(13)28-18(15)22-16(24)12-5-3-11(9-20)4-6-12/h3-6H,7-8,10H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyQZJYVJUGQWSGMK-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.36
Rot. Bonds3

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

methyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 7588954) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID7588954
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Namemethyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCNC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C19H18N4O4S/c1-21-17(25)15-13-7-8-23(19(26)27-2)10-14(13)28-18(15)22-16(24)12-5-3-11(9-20)4-6-12/h3-6H,7-8,10H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyQZJYVJUGQWSGMK-UHFFFAOYSA-N
XLogP2.36
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[(4-benzylbenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018196
methyl 2-[(3,4-dimethylbenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7588962
methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16823458
methyl 3-cyano-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7589108
methyl 2-[(2,3-dimethoxybenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018217
methyl 3-carbamoyl-2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7588875
methyl 2-[(2-ethylsulfanylbenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018230
ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4674381
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018182
methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7589124
ethyl 3-cyano-2-[(4-methoxycarbonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3675396
dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017991

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 7588954) is methyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CNC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CCN(C(=O)OC)C2.
What is the InChIKey of methyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is QZJYVJUGQWSGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-21-17(25)15-13-7-8-23(19(26)27-2)10-14(13)28-18(15)22-16(24)12-5-3-11(9-20)4-6-12/h3-6H,7-8,10H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of methyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 7588954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).