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

C21H16ClF3N4O4S2 — CID 90770349

IUPACethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C(F)(F)F)cc1Nc1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H16ClF3N4O4S2/c1-3-33-19(30)16-14(10-15(34-16)21(23,24)25)26-17-13-8-9-29(18(13)28-20(22)27-17)35(31,32)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,26,27,28)
InChIKeyNMTAWUMARZGZKH-UHFFFAOYSA-N
MW544.96 g/mol
LogP5.63
Rot. Bonds6

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

ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 90770349) has the molecular formula C21H16ClF3N4O4S2 and a molecular weight of 544.96 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID90770349
Molecular FormulaC21H16ClF3N4O4S2
Molecular Weight544.96 g/mol
Exact Mass544.03
IUPAC Nameethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C(F)(F)F)cc1Nc1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H16ClF3N4O4S2/c1-3-33-19(30)16-14(10-15(34-16)21(23,24)25)26-17-13-8-9-29(18(13)28-20(22)27-17)35(31,32)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,26,27,28)
InChIKeyNMTAWUMARZGZKH-UHFFFAOYSA-N
XLogP5.63
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.96
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate
CID 58089308
Ethyl 4-({7-[(4-methylphenyl)sulfonyl]-4-[(2,2,2-trifluoroethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoate
CID 59648368
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)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
CID 143978625
methyl 3-(N-(3-(1H-pyrrolo[2,3-b]pyridin-1-yl)propyl)sulfamoyl)thiophene-2-carboxylate
CID 76147011
ethyl 4-(cyclohexylamino)-1-tosyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 58558104
2-Thiophenecarboxylic acid, 5-[1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-, methyl ester
CID 58896878
5-Methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-thiophene-2-carboxylic acid methyl ester
CID 66957780
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
Methyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 87483709

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate (CID 90770349) is ethyl 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 ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate is CCOC(=O)c1sc(C(F)(F)F)cc1Nc1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is NMTAWUMARZGZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O4S2/c1-3-33-19(30)16-14(10-15(34-16)21(23,24)25)26-17-13-8-9-29(18(13)28-20(22)27-17)35(31,32)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)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate?
ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 544.96 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 90770349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).