methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate

C19H19N3O6S — CID 1001257

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H19N3O6S/c1-11-15(19(25)28-4)17(29-16(11)18(24)21(2)3)20-14(23)9-8-12-6-5-7-13(10-12)22(26)27/h5-10H,1-4H3,(H,20,23)
InChIKeyCWHAIZFYHLYHCM-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.11
Rot. Bonds6

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate (PubChem CID 1001257) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
PubChem CID1001257
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H19N3O6S/c1-11-15(19(25)28-4)17(29-16(11)18(24)21(2)3)20-14(23)9-8-12-6-5-7-13(10-12)22(26)27/h5-10H,1-4H3,(H,20,23)
InChIKeyCWHAIZFYHLYHCM-UHFFFAOYSA-N
XLogP3.11
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673149
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
methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1294571
methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4649269
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6003870
diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 44662433
methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183624
ethyl 5-(dimethylcarbamoyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6186022
N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17231938
dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017926
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4054472

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate (CID 1001257) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The InChIKey is CWHAIZFYHLYHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-11-15(19(25)28-4)17(29-16(11)18(24)21(2)3)20-14(23)9-8-12-6-5-7-13(10-12)22(26)27/h5-10H,1-4H3,(H,20,23).
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 1001257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).