N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide

C17H16N4O2S — CID 135747742

IUPACN-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESN#Cc1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C17H16N4O2S/c18-9-11-5-1-3-7-13(11)19-15(22)10-24-17-20-14-8-4-2-6-12(14)16(23)21-17/h1,3,5,7H,2,4,6,8,10H2,(H,19,22)(H,20,21,23)
InChIKeyUKYKMISRCRJEBJ-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.25
Rot. Bonds4

About N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide

N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide (PubChem CID 135747742) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
PubChem CID135747742
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESN#Cc1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C17H16N4O2S/c18-9-11-5-1-3-7-13(11)19-15(22)10-24-17-20-14-8-4-2-6-12(14)16(23)21-17/h1,3,5,7H,2,4,6,8,10H2,(H,19,22)(H,20,21,23)
InChIKeyUKYKMISRCRJEBJ-UHFFFAOYSA-N
XLogP2.25
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide (CID 135747742) is N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide is N#Cc1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCCC2.
What is the InChIKey of N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?
The InChIKey is UKYKMISRCRJEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c18-9-11-5-1-3-7-13(11)19-15(22)10-24-17-20-14-8-4-2-6-12(14)16(23)21-17/h1,3,5,7H,2,4,6,8,10H2,(H,19,22)(H,20,21,23).
What are the key properties of N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?
N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 340.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135747742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).