dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C20H19N3O7S — CID 41017926

IUPACdimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C20H19N3O7S/c1-29-19(25)17-14-8-9-22(20(26)30-2)11-15(14)31-18(17)21-16(24)7-6-12-4-3-5-13(10-12)23(27)28/h3-7,10H,8-9,11H2,1-2H3,(H,21,24)/b7-6+
InChIKeyDWPOOIHQJSKVMN-VOTSOKGWSA-N
MW445.45 g/mol
LogP3.22
Rot. Bonds5

About dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 41017926) has the molecular formula C20H19N3O7S and a molecular weight of 445.45 g/mol. Its IUPAC name is dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID41017926
Molecular FormulaC20H19N3O7S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC Namedimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C20H19N3O7S/c1-29-19(25)17-14-8-9-22(20(26)30-2)11-15(14)31-18(17)21-16(24)7-6-12-4-3-5-13(10-12)23(27)28/h3-7,10H,8-9,11H2,1-2H3,(H,21,24)/b7-6+
InChIKeyDWPOOIHQJSKVMN-VOTSOKGWSA-N
XLogP3.22
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107587
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107588
3-O-ethyl 6-O-methyl 2-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018027
methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183624
methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7025958
propan-2-yl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6047757
methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16823458
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673149
methyl 6-acetyl-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4190113
methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4154998
carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 158938045
dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017949

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 41017926) is dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is COC(=O)c1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2c1CCN(C(=O)OC)C2.
What is the InChIKey of dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is DWPOOIHQJSKVMN-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H19N3O7S/c1-29-19(25)17-14-8-9-22(20(26)30-2)11-15(14)31-18(17)21-16(24)7-6-12-4-3-5-13(10-12)23(27)28/h3-7,10H,8-9,11H2,1-2H3,(H,21,24)/b7-6+.
What are the key properties of dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 445.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 41017926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).