5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide

C14H10Cl2N6O3S2 — CID 68760763

IUPAC5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide
SMILESCCC1(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)C=NN=N1
InChIInChI=1S/C14H10Cl2N6O3S2/c1-2-14(6-18-21-20-14)19-12(23)10-3-9(22(24)25)13(26-10)27-11-7(15)4-17-5-8(11)16/h3-6H,2H2,1H3,(H,19,23)
InChIKeyJPXJHLXFWVWQNQ-UHFFFAOYSA-N
MW445.31 g/mol
LogP4.80
Rot. Bonds6

About 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide (PubChem CID 68760763) has the molecular formula C14H10Cl2N6O3S2 and a molecular weight of 445.31 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide
PubChem CID68760763
Molecular FormulaC14H10Cl2N6O3S2
Molecular Weight445.31 g/mol
Exact Mass443.96
IUPAC Name5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide
SMILESCCC1(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)C=NN=N1
InChIInChI=1S/C14H10Cl2N6O3S2/c1-2-14(6-18-21-20-14)19-12(23)10-3-9(22(24)25)13(26-10)27-11-7(15)4-17-5-8(11)16/h3-6H,2H2,1H3,(H,19,23)
InChIKeyJPXJHLXFWVWQNQ-UHFFFAOYSA-N
XLogP4.80
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate
CID 46932421
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]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide
CID 67495161
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide
CID 46932810
[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]-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
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide
CID 46932707
1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 112623238
N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide
CID 118352323
1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623231
ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate
CID 46932330

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide?
The IUPAC name of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide (CID 68760763) is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide?
The canonical SMILES for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide is CCC1(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)C=NN=N1.
What is the InChIKey of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide?
The InChIKey is JPXJHLXFWVWQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N6O3S2/c1-2-14(6-18-21-20-14)19-12(23)10-3-9(22(24)25)13(26-10)27-11-7(15)4-17-5-8(11)16/h3-6H,2H2,1H3,(H,19,23).
What are the key properties of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide?
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide has a molecular weight of 445.31 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 68760763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).