5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide

C19H10Cl2N4O3S2 — CID 46932810

IUPAC5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide
SMILESO=C(Nc1cccc2cccnc12)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIInChI=1S/C19H10Cl2N4O3S2/c20-11-8-22-9-12(21)17(11)30-19-14(25(27)28)7-15(29-19)18(26)24-13-5-1-3-10-4-2-6-23-16(10)13/h1-9H,(H,24,26)
InChIKeyUCNPBLVKLWXWDD-UHFFFAOYSA-N
MW477.35 g/mol
LogP6.31
Rot. Bonds5

About 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide (PubChem CID 46932810) has the molecular formula C19H10Cl2N4O3S2 and a molecular weight of 477.35 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide
PubChem CID46932810
Molecular FormulaC19H10Cl2N4O3S2
Molecular Weight477.35 g/mol
Exact Mass475.96
IUPAC Name5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide
SMILESO=C(Nc1cccc2cccnc12)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIInChI=1S/C19H10Cl2N4O3S2/c20-11-8-22-9-12(21)17(11)30-19-14(25(27)28)7-15(29-19)18(26)24-13-5-1-3-10-4-2-6-23-16(10)13/h1-9H,(H,24,26)
InChIKeyUCNPBLVKLWXWDD-UHFFFAOYSA-N
XLogP6.31
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 56.31
H-Bond Donors ≤ 51
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

methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate
CID 46932421
2-N,5-N-di(quinolin-8-yl)thiophene-2,5-dicarboxamide
CID 23913298
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-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide
CID 67495161
6-chloro-N-quinolin-8-ylpyrazine-2-carboxamide
CID 103186933
N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide
CID 112523084
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide
CID 68760763
N-quinolin-8-ylpyrazine-2-carboxamide
CID 139088852
2-nitro-N-quinolin-8-ylnaphthalene-1-carboxamide
CID 134950470
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide
CID 46932707
5-chloro-N-(2-hydroxyphenyl)-4-nitrothiophene-2-carboxamide
CID 84575839
5-chloro-N-(2-methyl-1H-indol-7-yl)-4-nitrothiophene-2-carboxamide
CID 112526748

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide?
The IUPAC name of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide (CID 46932810) is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide?
The canonical SMILES for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide is O=C(Nc1cccc2cccnc12)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1.
What is the InChIKey of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide?
The InChIKey is UCNPBLVKLWXWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2N4O3S2/c20-11-8-22-9-12(21)17(11)30-19-14(25(27)28)7-15(29-19)18(26)24-13-5-1-3-10-4-2-6-23-16(10)13/h1-9H,(H,24,26).
What are the key properties of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide?
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide has a molecular weight of 477.35 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide is sourced from PubChem (CID 46932810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).