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

C19H15ClN4O3S2 — CID 143978621

IUPACmethyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1Nc1nc(Cl)nc2c1ccn2S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H15ClN4O3S2/c1-11-3-5-12(6-4-11)29(26)24-8-7-13-16(22-19(20)23-17(13)24)21-15-10-28-9-14(15)18(25)27-2/h3-10H,1-2H3,(H,21,22,23)
InChIKeyZDAQJEXZOOABRZ-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.56
Rot. Bonds5

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

methyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate (PubChem CID 143978621) has the molecular formula C19H15ClN4O3S2 and a molecular weight of 446.94 g/mol. Its IUPAC name is methyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
PubChem CID143978621
Molecular FormulaC19H15ClN4O3S2
Molecular Weight446.94 g/mol
Exact Mass446.03
IUPAC Namemethyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1Nc1nc(Cl)nc2c1ccn2S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H15ClN4O3S2/c1-11-3-5-12(6-4-11)29(26)24-8-7-13-16(22-19(20)23-17(13)24)21-15-10-28-9-14(15)18(25)27-2/h3-10H,1-2H3,(H,21,22,23)
InChIKeyZDAQJEXZOOABRZ-UHFFFAOYSA-N
XLogP4.56
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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
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
Ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
CID 143978625
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
methyl 3-(N-(3-(1H-pyrrolo[2,3-b]pyridin-1-yl)propyl)sulfamoyl)thiophene-2-carboxylate
CID 76147011
methyl 3-[(1H-Pyrrolo[2,3-b]pyridin-4-ylmethyl)amino]thiophene-2-carboxylate
CID 21963881
methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate
CID 25226665
5-Methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-thiophene-2-carboxylic acid methyl ester
CID 66957780
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-thiophene-2-carboxylic acid methyl ester
CID 66957846

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate (CID 143978621) is methyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate is COC(=O)c1cscc1Nc1nc(Cl)nc2c1ccn2S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The InChIKey is ZDAQJEXZOOABRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S2/c1-11-3-5-12(6-4-11)29(26)24-8-7-13-16(22-19(20)23-17(13)24)21-15-10-28-9-14(15)18(25)27-2/h3-10H,1-2H3,(H,21,22,23).
What are the key properties of methyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
methyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate has a molecular weight of 446.94 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-chloro-7-(4-methylphenyl)sulfinylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 143978621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).