N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

C22H23N3O5S2 — CID 2998611

IUPACN-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCOc1ccccc1-n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O5S2/c1-24(15-11-12-32(28,29)14-15)20(26)13-31-22-23-17-8-4-3-7-16(17)21(27)25(22)18-9-5-6-10-19(18)30-2/h3-10,15H,11-14H2,1-2H3
InChIKeyNQFGIQQZJNOOPC-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.13
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 2998611) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
PubChem CID2998611
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCOc1ccccc1-n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O5S2/c1-24(15-11-12-32(28,29)14-15)20(26)13-31-22-23-17-8-4-3-7-16(17)21(27)25(22)18-9-5-6-10-19(18)30-2/h3-10,15H,11-14H2,1-2H3
InChIKeyNQFGIQQZJNOOPC-UHFFFAOYSA-N
XLogP2.13
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (CID 2998611) is N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is COc1ccccc1-n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is NQFGIQQZJNOOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-24(15-11-12-32(28,29)14-15)20(26)13-31-22-23-17-8-4-3-7-16(17)21(27)25(22)18-9-5-6-10-19(18)30-2/h3-10,15H,11-14H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 473.58 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 2998611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).