N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H18N4O2S — CID 86873323

IUPACN-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCc1cc2ccccc2[nH]1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C24H18N4O2S/c29-22(25-14-17-12-15-6-4-5-9-20(15)26-17)16-10-11-19-21(13-16)27-24(31)28(23(19)30)18-7-2-1-3-8-18/h1-13,26H,14H2,(H,25,29)(H,27,31)
InChIKeyXUTWFSXDPBJAPF-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.46
Rot. Bonds4

About N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 86873323) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID86873323
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC NameN-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCc1cc2ccccc2[nH]1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C24H18N4O2S/c29-22(25-14-17-12-15-6-4-5-9-20(15)26-17)16-10-11-19-21(13-16)27-24(31)28(23(19)30)18-7-2-1-3-8-18/h1-13,26H,14H2,(H,25,29)(H,27,31)
InChIKeyXUTWFSXDPBJAPF-UHFFFAOYSA-N
XLogP4.46
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 24502854
N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 18204234
4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate
CID 3259325
N-[(4-fluorophenyl)methyl]-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 4592931
N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 15994607
3-(2-fluorophenyl)-N-(naphthalen-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112816277
3-(2-fluorophenyl)-4-oxo-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827248
1-ethyl-N-(1H-indol-2-ylmethyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 167771108
methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289155
2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide
CID 17434509
N-(2-methoxyethyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 17412668
N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24502563

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 86873323) is N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(NCc1cc2ccccc2[nH]1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1.
What is the InChIKey of N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is XUTWFSXDPBJAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c29-22(25-14-17-12-15-6-4-5-9-20(15)26-17)16-10-11-19-21(13-16)27-24(31)28(23(19)30)18-7-2-1-3-8-18/h1-13,26H,14H2,(H,25,29)(H,27,31).
What are the key properties of N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 86873323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).