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

C19H15ClN4O4S2 — CID 87483635

IUPACmethyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1Nc1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H15ClN4O4S2/c1-11-3-5-12(6-4-11)30(26,27)24-8-7-13-16(22-19(20)23-17(13)24)21-15-10-29-9-14(15)18(25)28-2/h3-10H,1-2H3,(H,21,22,23)
InChIKeyUWXPHFHHFRPCMA-UHFFFAOYSA-N
MW462.94 g/mol
LogP4.22
Rot. Bonds5

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

methyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate (PubChem CID 87483635) has the molecular formula C19H15ClN4O4S2 and a molecular weight of 462.94 g/mol. Its IUPAC name is methyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
PubChem CID87483635
Molecular FormulaC19H15ClN4O4S2
Molecular Weight462.94 g/mol
Exact Mass462.02
IUPAC Namemethyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1Nc1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H15ClN4O4S2/c1-11-3-5-12(6-4-11)30(26,27)24-8-7-13-16(22-19(20)23-17(13)24)21-15-10-29-9-14(15)18(25)28-2/h3-10H,1-2H3,(H,21,22,23)
InChIKeyUWXPHFHHFRPCMA-UHFFFAOYSA-N
XLogP4.22
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate (CID 87483635) is methyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate is COC(=O)c1cscc1Nc1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The InChIKey is UWXPHFHHFRPCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O4S2/c1-11-3-5-12(6-4-11)30(26,27)24-8-7-13-16(22-19(20)23-17(13)24)21-15-10-29-9-14(15)18(25)28-2/h3-10H,1-2H3,(H,21,22,23).
What are the key properties of methyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
methyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate has a molecular weight of 462.94 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 87483635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).