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

C18H21N3O2S — CID 135476837

IUPACN-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)c1C
InChIInChI=1S/C18H21N3O2S/c1-11-6-5-9-14(12(11)2)19-16(22)10-24-18-20-15-8-4-3-7-13(15)17(23)21-18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyZZIBQJNADCFXAX-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.00
Rot. Bonds4

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

N-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide (PubChem CID 135476837) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
PubChem CID135476837
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)c1C
InChIInChI=1S/C18H21N3O2S/c1-11-6-5-9-14(12(11)2)19-16(22)10-24-18-20-15-8-4-3-7-13(15)17(23)21-18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyZZIBQJNADCFXAX-UHFFFAOYSA-N
XLogP3.00
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide (CID 135476837) is N-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?
The InChIKey is ZZIBQJNADCFXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-11-6-5-9-14(12(11)2)19-16(22)10-24-18-20-15-8-4-3-7-13(15)17(23)21-18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 343.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135476837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).