ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate

C19H19N3O6S — CID 7521084

IUPACethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc(C)c1C
InChIInChI=1S/C19H19N3O6S/c1-4-28-19(25)21-17(24)16-11(2)12(3)29-18(16)20-15(23)10-7-13-5-8-14(9-6-13)22(26)27/h5-10H,4H2,1-3H3,(H,20,23)(H,21,24,25)/b10-7+
InChIKeyNDCFOCZOUZVWQJ-JXMROGBWSA-N
MW417.44 g/mol
LogP3.81
Rot. Bonds6

About ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate

ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate (PubChem CID 7521084) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
PubChem CID7521084
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Nameethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc(C)c1C
InChIInChI=1S/C19H19N3O6S/c1-4-28-19(25)21-17(24)16-11(2)12(3)29-18(16)20-15(23)10-7-13-5-8-14(9-6-13)22(26)27/h5-10H,4H2,1-3H3,(H,20,23)(H,21,24,25)/b10-7+
InChIKeyNDCFOCZOUZVWQJ-JXMROGBWSA-N
XLogP3.81
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
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

ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
CID 7167151
ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 7521135
ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3484458
ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
CID 5179461
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132352
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195437
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
propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 6041921
(2Z,4Z)-3-ethoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 92857298

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate (CID 7521084) is ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc(C)c1C.
What is the InChIKey of ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
The InChIKey is NDCFOCZOUZVWQJ-JXMROGBWSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-4-28-19(25)21-17(24)16-11(2)12(3)29-18(16)20-15(23)10-7-13-5-8-14(9-6-13)22(26)27/h5-10H,4H2,1-3H3,(H,20,23)(H,21,24,25)/b10-7+.
What are the key properties of ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate has a molecular weight of 417.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7521084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).