N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H18N4OS — CID 6874741

IUPACN-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nn(C)cc1/C=N/NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H18N4OS/c1-10-11(8-19(2)18-10)7-16-17-15(20)13-9-21-14-6-4-3-5-12(13)14/h7-9H,3-6H2,1-2H3,(H,17,20)/b16-7+
InChIKeyWSVYNTLWTOWPFD-FRKPEAEDSA-N
MW302.40 g/mol
LogP2.43
Rot. Bonds3

About N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6874741) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6874741
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nn(C)cc1/C=N/NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H18N4OS/c1-10-11(8-19(2)18-10)7-16-17-15(20)13-9-21-14-6-4-3-5-12(13)14/h7-9H,3-6H2,1-2H3,(H,17,20)/b16-7+
InChIKeyWSVYNTLWTOWPFD-FRKPEAEDSA-N
XLogP2.43
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6874741) is N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nn(C)cc1/C=N/NC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WSVYNTLWTOWPFD-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-10-11(8-19(2)18-10)7-16-17-15(20)13-9-21-14-6-4-3-5-12(13)14/h7-9H,3-6H2,1-2H3,(H,17,20)/b16-7+.
What are the key properties of N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6874741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).