2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

C22H19N3O3S2 — CID 2595599

IUPAC2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1cccc(-n2c(SCC(=O)NCc3cccs3)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H19N3O3S2/c1-28-16-7-4-6-15(12-16)25-21(27)18-9-2-3-10-19(18)24-22(25)30-14-20(26)23-13-17-8-5-11-29-17/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyUXOXIZFUVNFLRQ-UHFFFAOYSA-N
MW437.55 g/mol
LogP3.86
Rot. Bonds7

About 2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 2595599) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID2595599
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1cccc(-n2c(SCC(=O)NCc3cccs3)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H19N3O3S2/c1-28-16-7-4-6-15(12-16)25-21(27)18-9-2-3-10-19(18)24-22(25)30-14-20(26)23-13-17-8-5-11-29-17/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyUXOXIZFUVNFLRQ-UHFFFAOYSA-N
XLogP3.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 2595599) is 2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is COc1cccc(-n2c(SCC(=O)NCc3cccs3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is UXOXIZFUVNFLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-28-16-7-4-6-15(12-16)25-21(27)18-9-2-3-10-19(18)24-22(25)30-14-20(26)23-13-17-8-5-11-29-17/h2-12H,13-14H2,1H3,(H,23,26).
What are the key properties of 2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 437.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 2595599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).