2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide

C18H15F3N4O4S2 — CID 168951132

IUPAC2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide
SMILESCOc1cc2c(SCC(=O)c3ccc(CNC(=O)CO)s3)nc(C(F)(F)F)nc2cn1
InChIInChI=1S/C18H15F3N4O4S2/c1-29-15-4-10-11(6-23-15)24-17(18(19,20)21)25-16(10)30-8-12(27)13-3-2-9(31-13)5-22-14(28)7-26/h2-4,6,26H,5,7-8H2,1H3,(H,22,28)
InChIKeyPHHFMGMNNMPEDZ-UHFFFAOYSA-N
MW472.47 g/mol
LogP2.70
Rot. Bonds8

About 2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide

2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide (PubChem CID 168951132) has the molecular formula C18H15F3N4O4S2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide
PubChem CID168951132
Molecular FormulaC18H15F3N4O4S2
Molecular Weight472.47 g/mol
Exact Mass472.05
IUPAC Name2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide
SMILESCOc1cc2c(SCC(=O)c3ccc(CNC(=O)CO)s3)nc(C(F)(F)F)nc2cn1
InChIInChI=1S/C18H15F3N4O4S2/c1-29-15-4-10-11(6-23-15)24-17(18(19,20)21)25-16(10)30-8-12(27)13-3-2-9(31-13)5-22-14(28)7-26/h2-4,6,26H,5,7-8H2,1H3,(H,22,28)
InChIKeyPHHFMGMNNMPEDZ-UHFFFAOYSA-N
XLogP2.70
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
CID 168951137
N-[[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
CID 168951121
2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide
CID 168950878
2-hydroxy-N-[[5-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]acetamide
CID 168950862
N-[[5-[2-(2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
CID 168951107
methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate
CID 21003552
N-[[5-[2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]acetamide
CID 8521680
2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone
CID 176571903
2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid
CID 21003786
N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide
CID 178130899
1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 176571746
1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone
CID 176571699

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of 2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide (CID 168951132) is 2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for 2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for 2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide is COc1cc2c(SCC(=O)c3ccc(CNC(=O)CO)s3)nc(C(F)(F)F)nc2cn1.
What is the InChIKey of 2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide?
The InChIKey is PHHFMGMNNMPEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4S2/c1-29-15-4-10-11(6-23-15)24-17(18(19,20)21)25-16(10)30-8-12(27)13-3-2-9(31-13)5-22-14(28)7-26/h2-4,6,26H,5,7-8H2,1H3,(H,22,28).
What are the key properties of 2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide?
2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide has a molecular weight of 472.47 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 168951132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).