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

C22H17F2N3O3S2 — CID 2109888

IUPAC2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)NCc1cccs1
InChIInChI=1S/C22H17F2N3O3S2/c23-21(24)30-15-9-7-14(8-10-15)27-20(29)17-5-1-2-6-18(17)26-22(27)32-13-19(28)25-12-16-4-3-11-31-16/h1-11,21H,12-13H2,(H,25,28)
InChIKeyXVQTZDOTXZBZLI-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.46
Rot. Bonds8

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

2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 2109888) has the molecular formula C22H17F2N3O3S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID2109888
Molecular FormulaC22H17F2N3O3S2
Molecular Weight473.53 g/mol
Exact Mass473.07
IUPAC Name2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)NCc1cccs1
InChIInChI=1S/C22H17F2N3O3S2/c23-21(24)30-15-9-7-14(8-10-15)27-20(29)17-5-1-2-6-18(17)26-22(27)32-13-19(28)25-12-16-4-3-11-31-16/h1-11,21H,12-13H2,(H,25,28)
InChIKeyXVQTZDOTXZBZLI-UHFFFAOYSA-N
XLogP4.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 2109888) is 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)NCc1cccs1.
What is the InChIKey of 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is XVQTZDOTXZBZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S2/c23-21(24)30-15-9-7-14(8-10-15)27-20(29)17-5-1-2-6-18(17)26-22(27)32-13-19(28)25-12-16-4-3-11-31-16/h1-11,21H,12-13H2,(H,25,28).
What are the key properties of 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 473.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 2109888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).