N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H21N3O3S — CID 2609829

IUPACN-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)NC2CC2)nc2ccccc2c1=O
InChIInChI=1S/C21H21N3O3S/c1-13-7-10-18(27-2)17(11-13)24-20(26)15-5-3-4-6-16(15)23-21(24)28-12-19(25)22-14-8-9-14/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,22,25)
InChIKeySQRGZHXIWTXTOL-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.07
Rot. Bonds6

About N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2609829) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2609829
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)NC2CC2)nc2ccccc2c1=O
InChIInChI=1S/C21H21N3O3S/c1-13-7-10-18(27-2)17(11-13)24-20(26)15-5-3-4-6-16(15)23-21(24)28-12-19(25)22-14-8-9-14/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,22,25)
InChIKeySQRGZHXIWTXTOL-UHFFFAOYSA-N
XLogP3.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2609829) is N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(C)cc1-n1c(SCC(=O)NC2CC2)nc2ccccc2c1=O.
What is the InChIKey of N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is SQRGZHXIWTXTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-7-10-18(27-2)17(11-13)24-20(26)15-5-3-4-6-16(15)23-21(24)28-12-19(25)22-14-8-9-14/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,22,25).
What are the key properties of N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 395.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2609829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).