[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C20H15ClN2O6S — CID 27748271

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C=C/c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN2O6S/c1-28-12-6-7-14(15(10-12)23(26)27)22-18(24)11-29-19(25)9-8-17-20(21)13-4-2-3-5-16(13)30-17/h2-10H,11H2,1H3,(H,22,24)/b9-8+
InChIKeyDETLXSUTRKZLHQ-CMDGGOBGSA-N
MW446.87 g/mol
LogP4.67
Rot. Bonds7

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 27748271) has the molecular formula C20H15ClN2O6S and a molecular weight of 446.87 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID27748271
Molecular FormulaC20H15ClN2O6S
Molecular Weight446.87 g/mol
Exact Mass446.03
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C=C/c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN2O6S/c1-28-12-6-7-14(15(10-12)23(26)27)22-18(24)11-29-19(25)9-8-17-20(21)13-4-2-3-5-16(13)30-17/h2-10H,11H2,1H3,(H,22,24)/b9-8+
InChIKeyDETLXSUTRKZLHQ-CMDGGOBGSA-N
XLogP4.67
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 54.67
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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748274
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603947
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794290
3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 607020
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605036
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 29142984
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486336
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721460
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721516
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748301
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850318
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 27748271) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is COc1ccc(NC(=O)COC(=O)/C=C/c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is DETLXSUTRKZLHQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H15ClN2O6S/c1-28-12-6-7-14(15(10-12)23(26)27)22-18(24)11-29-19(25)9-8-17-20(21)13-4-2-3-5-16(13)30-17/h2-10H,11H2,1H3,(H,22,24)/b9-8+.
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 446.87 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 27748271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).