methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate

C20H14ClF3N4O4S2 — CID 87484025

IUPACmethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)cc1Nc1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H14ClF3N4O4S2/c1-10-3-5-11(6-4-10)34(30,31)28-8-7-12-16(26-19(21)27-17(12)28)25-13-9-14(20(22,23)24)33-15(13)18(29)32-2/h3-9H,1-2H3,(H,25,26,27)
InChIKeyJIUREVCXHYNYOW-UHFFFAOYSA-N
MW530.94 g/mol
LogP5.24
Rot. Bonds5

About methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 87484025) has the molecular formula C20H14ClF3N4O4S2 and a molecular weight of 530.94 g/mol. Its IUPAC name is methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID87484025
Molecular FormulaC20H14ClF3N4O4S2
Molecular Weight530.94 g/mol
Exact Mass530.01
IUPAC Namemethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)cc1Nc1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H14ClF3N4O4S2/c1-10-3-5-11(6-4-10)34(30,31)28-8-7-12-16(26-19(21)27-17(12)28)25-13-9-14(20(22,23)24)33-15(13)18(29)32-2/h3-9H,1-2H3,(H,25,26,27)
InChIKeyJIUREVCXHYNYOW-UHFFFAOYSA-N
XLogP5.24
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.94
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate (CID 87484025) is methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(F)(F)F)cc1Nc1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is JIUREVCXHYNYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O4S2/c1-10-3-5-11(6-4-10)34(30,31)28-8-7-12-16(26-19(21)27-17(12)28)25-13-9-14(20(22,23)24)33-15(13)18(29)32-2/h3-9H,1-2H3,(H,25,26,27).
What are the key properties of methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 530.94 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 87484025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).