6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C17H20N4O5S — CID 42110949

IUPAC6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C(=O)OC)C1
InChIInChI=1S/C17H20N4O5S/c1-4-26-17(24)21-8-5-10-12(9-21)27-15(13(10)16(23)25-3)18-14(22)11-6-7-20(2)19-11/h6-7H,4-5,8-9H2,1-3H3,(H,18,22)
InChIKeyMFVYGXHRXPNHGG-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.04
Rot. Bonds4

About 6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 42110949) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID42110949
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C(=O)OC)C1
InChIInChI=1S/C17H20N4O5S/c1-4-26-17(24)21-8-5-10-12(9-21)27-15(13(10)16(23)25-3)18-14(22)11-6-7-20(2)19-11/h6-7H,4-5,8-9H2,1-3H3,(H,18,22)
InChIKeyMFVYGXHRXPNHGG-UHFFFAOYSA-N
XLogP2.04
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate with MolForge

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Related Compounds

methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4668907
methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
2-ethyl 4-isopropyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001206
diethyl 5-{[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001549
Thiophene-3-carboxylic acid, 4,5-dimethyl-2-[(1-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-, ethyl ester
CID 1085720
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2056597
2-ethyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1770002
methyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 841818
2-[[(4-Bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester
CID 2056595
2-methyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 6272498
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 752809
diethyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001189

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 42110949) is 6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C(=O)OC)C1.
What is the InChIKey of 6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is MFVYGXHRXPNHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-4-26-17(24)21-8-5-10-12(9-21)27-15(13(10)16(23)25-3)18-14(22)11-6-7-20(2)19-11/h6-7H,4-5,8-9H2,1-3H3,(H,18,22).
What are the key properties of 6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 392.44 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl 2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 42110949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).