diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C21H25N3O5S2 — CID 12015393

IUPACdiethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C21H25N3O5S2/c1-4-28-19(25)17-15-10-11-24(21(26)29-5-2)12-16(15)31-18(17)23-20(30)22-13-6-8-14(27-3)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H2,22,23,30)
InChIKeyUOFLTZCNFPNEEF-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.26
Rot. Bonds6

About diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 12015393) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID12015393
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Namediethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C21H25N3O5S2/c1-4-28-19(25)17-15-10-11-24(21(26)29-5-2)12-16(15)31-18(17)23-20(30)22-13-6-8-14(27-3)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H2,22,23,30)
InChIKeyUOFLTZCNFPNEEF-UHFFFAOYSA-N
XLogP4.26
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
diethyl 2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4609280
ethyl 6-acetyl-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41325008
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
3-O-ethyl 6-O-methyl 2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018046
diethyl 2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993330
diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 121041425
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 6620853
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 8718623
diethyl 2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993325
diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16949186
diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 56643137

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 12015393) is diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is UOFLTZCNFPNEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-4-28-19(25)17-15-10-11-24(21(26)29-5-2)12-16(15)31-18(17)23-20(30)22-13-6-8-14(27-3)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H2,22,23,30).
What are the key properties of diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 463.58 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 12015393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).