ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate

C16H18N2O5S — CID 18146571

IUPACethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O5S/c1-2-23-16(20)14-11-24-9-8-17(14)15(19)7-6-12-4-3-5-13(10-12)18(21)22/h3-7,10,14H,2,8-9,11H2,1H3/b7-6+
InChIKeySEHOCGBRRYBKNO-VOTSOKGWSA-N
MW350.40 g/mol
LogP2.12
Rot. Bonds5

About ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate

ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate (PubChem CID 18146571) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate
PubChem CID18146571
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Nameethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O5S/c1-2-23-16(20)14-11-24-9-8-17(14)15(19)7-6-12-4-3-5-13(10-12)18(21)22/h3-7,10,14H,2,8-9,11H2,1H3/b7-6+
InChIKeySEHOCGBRRYBKNO-VOTSOKGWSA-N
XLogP2.12
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate
CID 18146580
ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 76912440
ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate
CID 94140903
ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17176001
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146556
ethyl 4-(2-amino-6-chlorobenzoyl)thiomorpholine-3-carboxylate
CID 63658424
1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77052210
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate (CID 18146571) is ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate?
The InChIKey is SEHOCGBRRYBKNO-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-2-23-16(20)14-11-24-9-8-17(14)15(19)7-6-12-4-3-5-13(10-12)18(21)22/h3-7,10,14H,2,8-9,11H2,1H3/b7-6+.
What are the key properties of ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate?
ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 18146571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).