3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide

C16H14Cl2N4OS — CID 6874750

IUPAC3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCn1cc(/C=N/NC(=O)c2sc3cccc(Cl)c3c2Cl)c(C)n1
InChIInChI=1S/C16H14Cl2N4OS/c1-3-22-8-10(9(2)21-22)7-19-20-16(23)15-14(18)13-11(17)5-4-6-12(13)24-15/h4-8H,3H2,1-2H3,(H,20,23)/b19-7+
InChIKeyBCDQTTFYNKCPCZ-FBCYGCLPSA-N
MW381.29 g/mol
LogP4.50
Rot. Bonds4

About 3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide

3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6874750) has the molecular formula C16H14Cl2N4OS and a molecular weight of 381.29 g/mol. Its IUPAC name is 3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID6874750
Molecular FormulaC16H14Cl2N4OS
Molecular Weight381.29 g/mol
Exact Mass380.03
IUPAC Name3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCn1cc(/C=N/NC(=O)c2sc3cccc(Cl)c3c2Cl)c(C)n1
InChIInChI=1S/C16H14Cl2N4OS/c1-3-22-8-10(9(2)21-22)7-19-20-16(23)15-14(18)13-11(17)5-4-6-12(13)24-15/h4-8H,3H2,1-2H3,(H,20,23)/b19-7+
InChIKeyBCDQTTFYNKCPCZ-FBCYGCLPSA-N
XLogP4.50
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6873578
3,4,5-triethoxy-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]benzamide
CID 5431522
N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5412249
4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 135621591
(2R)-2-(2,4-dichlorophenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]propanamide
CID 5433457
3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 98334737
3,4-dichloro-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 35561731
3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 1124678
N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
CID 1227818
3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6272285
3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 1414672
3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide
CID 997805

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 6874750) is 3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide is CCn1cc(/C=N/NC(=O)c2sc3cccc(Cl)c3c2Cl)c(C)n1.
What is the InChIKey of 3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is BCDQTTFYNKCPCZ-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H14Cl2N4OS/c1-3-22-8-10(9(2)21-22)7-19-20-16(23)15-14(18)13-11(17)5-4-6-12(13)24-15/h4-8H,3H2,1-2H3,(H,20,23)/b19-7+.
What are the key properties of 3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 381.29 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6874750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).