2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide

C21H16F5N3O3S2 — CID 168951038

IUPAC2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1nc(SCC(=O)c2ccc(CNC(=O)C3CC3(F)F)s2)c2cc(OC(F)(F)F)ccc2n1
InChIInChI=1S/C21H16F5N3O3S2/c1-10-28-15-4-2-11(32-21(24,25)26)6-13(15)19(29-10)33-9-16(30)17-5-3-12(34-17)8-27-18(31)14-7-20(14,22)23/h2-6,14H,7-9H2,1H3,(H,27,31)
InChIKeyOKFQPLZYECYLDT-UHFFFAOYSA-N
MW517.50 g/mol
LogP5.14
Rot. Bonds8

About 2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide

2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 168951038) has the molecular formula C21H16F5N3O3S2 and a molecular weight of 517.50 g/mol. Its IUPAC name is 2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide
PubChem CID168951038
Molecular FormulaC21H16F5N3O3S2
Molecular Weight517.50 g/mol
Exact Mass517.06
IUPAC Name2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1nc(SCC(=O)c2ccc(CNC(=O)C3CC3(F)F)s2)c2cc(OC(F)(F)F)ccc2n1
InChIInChI=1S/C21H16F5N3O3S2/c1-10-28-15-4-2-11(32-21(24,25)26)6-13(15)19(29-10)33-9-16(30)17-5-3-12(34-17)8-27-18(31)14-7-20(14,22)23/h2-6,14H,7-9H2,1H3,(H,27,31)
InChIKeyOKFQPLZYECYLDT-UHFFFAOYSA-N
XLogP5.14
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide (CID 168951038) is 2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide is Cc1nc(SCC(=O)c2ccc(CNC(=O)C3CC3(F)F)s2)c2cc(OC(F)(F)F)ccc2n1.
What is the InChIKey of 2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is OKFQPLZYECYLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O3S2/c1-10-28-15-4-2-11(32-21(24,25)26)6-13(15)19(29-10)33-9-16(30)17-5-3-12(34-17)8-27-18(31)14-7-20(14,22)23/h2-6,14H,7-9H2,1H3,(H,27,31).
What are the key properties of 2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide?
2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 517.50 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[[5-[2-[2-methyl-6-(trifluoromethoxy)quinazolin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 168951038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).