N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C29H26N6O2S — CID 6901770

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)nc2ccccc2c1=O
InChIInChI=1S/C29H26N6O2S/c1-19-11-7-10-16-26(19)34-28(37)23-14-8-9-15-25(23)31-29(34)38-18-27(36)32-30-17-24-20(2)33-35(21(24)3)22-12-5-4-6-13-22/h4-17H,18H2,1-3H3,(H,32,36)/b30-17+
InChIKeyAFVQWACNDYRWJK-OCSSWDANSA-N
MW522.63 g/mol
LogP4.74
Rot. Bonds7

About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6901770) has the molecular formula C29H26N6O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6901770
Molecular FormulaC29H26N6O2S
Molecular Weight522.63 g/mol
Exact Mass522.18
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)nc2ccccc2c1=O
InChIInChI=1S/C29H26N6O2S/c1-19-11-7-10-16-26(19)34-28(37)23-14-8-9-15-25(23)31-29(34)38-18-27(36)32-30-17-24-20(2)33-35(21(24)3)22-12-5-4-6-13-22/h4-17H,18H2,1-3H3,(H,32,36)/b30-17+
InChIKeyAFVQWACNDYRWJK-OCSSWDANSA-N
XLogP4.74
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6901770) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccccc1-n1c(SCC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)nc2ccccc2c1=O.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is AFVQWACNDYRWJK-OCSSWDANSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-19-11-7-10-16-26(19)34-28(37)23-14-8-9-15-25(23)31-29(34)38-18-27(36)32-30-17-24-20(2)33-35(21(24)3)22-12-5-4-6-13-22/h4-17H,18H2,1-3H3,(H,32,36)/b30-17+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 522.63 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6901770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).