methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate

C11H6Cl2N2O4S2 — CID 46932421

IUPACmethyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIInChI=1S/C11H6Cl2N2O4S2/c1-19-10(16)8-2-7(15(17)18)11(20-8)21-9-5(12)3-14-4-6(9)13/h2-4H,1H3
InChIKeyDMZVIOUGSPCFAB-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.30
Rot. Bonds4

About methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate

methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate (PubChem CID 46932421) has the molecular formula C11H6Cl2N2O4S2 and a molecular weight of 365.22 g/mol. Its IUPAC name is methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate
PubChem CID46932421
Molecular FormulaC11H6Cl2N2O4S2
Molecular Weight365.22 g/mol
Exact Mass363.91
IUPAC Namemethyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIInChI=1S/C11H6Cl2N2O4S2/c1-19-10(16)8-2-7(15(17)18)11(20-8)21-9-5(12)3-14-4-6(9)13/h2-4H,1H3
InChIKeyDMZVIOUGSPCFAB-UHFFFAOYSA-N
XLogP4.30
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide
CID 46932707
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide
CID 68760763
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide
CID 67495161
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 46932520
[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 46932807
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide
CID 46932810
methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate
CID 135317812
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide
CID 126559339
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide
CID 171356447
ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate
CID 46932330
methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate
CID 176656032
1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 112623238

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate (CID 46932421) is methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1.
What is the InChIKey of methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate?
The InChIKey is DMZVIOUGSPCFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2O4S2/c1-19-10(16)8-2-7(15(17)18)11(20-8)21-9-5(12)3-14-4-6(9)13/h2-4H,1H3.
What are the key properties of methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate?
methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate has a molecular weight of 365.22 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate is sourced from PubChem (CID 46932421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).