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

C21H16ClF3N4O3S2 — CID 143978625

IUPACethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C(F)(F)F)cc1Nc1nc(Cl)nc2c1ccn2S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H16ClF3N4O3S2/c1-3-32-19(30)16-14(10-15(33-16)21(23,24)25)26-17-13-8-9-29(18(13)28-20(22)27-17)34(31)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,26,27,28)
InChIKeyTYFTZXJYLIVEOH-UHFFFAOYSA-N
MW528.97 g/mol
LogP5.96
Rot. Bonds6

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

ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 143978625) has the molecular formula C21H16ClF3N4O3S2 and a molecular weight of 528.97 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID143978625
Molecular FormulaC21H16ClF3N4O3S2
Molecular Weight528.97 g/mol
Exact Mass528.03
IUPAC Nameethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C(F)(F)F)cc1Nc1nc(Cl)nc2c1ccn2S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H16ClF3N4O3S2/c1-3-32-19(30)16-14(10-15(33-16)21(23,24)25)26-17-13-8-9-29(18(13)28-20(22)27-17)34(31)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,26,27,28)
InChIKeyTYFTZXJYLIVEOH-UHFFFAOYSA-N
XLogP5.96
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.97
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 4-((7-(thiophen-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)benzoate
CID 155280551
methyl 3-({[4-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}amino)thiophene-2-carboxylate
CID 53161169
Methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
CID 87484025
Ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
CID 90770349
Methyl 3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoylthiophene-2-carboxylate
CID 141990783
methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate
CID 163632463
ethyl 4-(cyclohexylamino)-1-tosyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 58558104
5-Methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-thiophene-2-carboxylic acid methyl ester
CID 66957780
(2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate
CID 66957987
ethyl 3-amino-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxylate
CID 71020337
4-[[2-Chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid
CID 87482768
Methyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 87483635

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate (CID 143978625) is ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate is CCOC(=O)c1sc(C(F)(F)F)cc1Nc1nc(Cl)nc2c1ccn2S(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is TYFTZXJYLIVEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3S2/c1-3-32-19(30)16-14(10-15(33-16)21(23,24)25)26-17-13-8-9-29(18(13)28-20(22)27-17)34(31)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,26,27,28).
What are the key properties of ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate?
ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 528.97 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 143978625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).