N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide

C19H17F2N3O4S2 — CID 168950900

IUPACN-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
SMILESCOc1ccc2nc(C(F)F)nc(SCC(=O)c3ccc(CNC(=O)CO)s3)c2c1
InChIInChI=1S/C19H17F2N3O4S2/c1-28-10-2-4-13-12(6-10)19(24-18(23-13)17(20)21)29-9-14(26)15-5-3-11(30-15)7-22-16(27)8-25/h2-6,17,25H,7-9H2,1H3,(H,22,27)
InChIKeyGSKDWSJYGNOGFR-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.22
Rot. Bonds9

About N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide

N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide (PubChem CID 168950900) has the molecular formula C19H17F2N3O4S2 and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
PubChem CID168950900
Molecular FormulaC19H17F2N3O4S2
Molecular Weight453.49 g/mol
Exact Mass453.06
IUPAC NameN-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
SMILESCOc1ccc2nc(C(F)F)nc(SCC(=O)c3ccc(CNC(=O)CO)s3)c2c1
InChIInChI=1S/C19H17F2N3O4S2/c1-28-10-2-4-13-12(6-10)19(24-18(23-13)17(20)21)29-9-14(26)15-5-3-11(30-15)7-22-16(27)8-25/h2-6,17,25H,7-9H2,1H3,(H,22,27)
InChIKeyGSKDWSJYGNOGFR-UHFFFAOYSA-N
XLogP3.22
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide?
The IUPAC name of N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide (CID 168950900) is N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide?
The canonical SMILES for N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide is COc1ccc2nc(C(F)F)nc(SCC(=O)c3ccc(CNC(=O)CO)s3)c2c1.
What is the InChIKey of N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide?
The InChIKey is GSKDWSJYGNOGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O4S2/c1-28-10-2-4-13-12(6-10)19(24-18(23-13)17(20)21)29-9-14(26)15-5-3-11(30-15)7-22-16(27)8-25/h2-6,17,25H,7-9H2,1H3,(H,22,27).
What are the key properties of N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide?
N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide has a molecular weight of 453.49 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[2-(difluoromethyl)-6-methoxyquinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide is sourced from PubChem (CID 168950900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).