4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H18N6O2S3 — CID 87961630

IUPAC4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Nc2ncnc3cc(C#CN4CCCC4)sc23)cc1
InChIInChI=1S/C21H18N6O2S3/c28-32(29,26-21-22-8-12-30-21)17-5-3-15(4-6-17)25-20-19-18(23-14-24-20)13-16(31-19)7-11-27-9-1-2-10-27/h3-6,8,12-14H,1-2,9-10H2,(H,22,26)(H,23,24,25)
InChIKeyDLPKEBAFUDDTBK-UHFFFAOYSA-N
MW482.62 g/mol
LogP4.10
Rot. Bonds5

About 4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 87961630) has the molecular formula C21H18N6O2S3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID87961630
Molecular FormulaC21H18N6O2S3
Molecular Weight482.62 g/mol
Exact Mass482.07
IUPAC Name4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Nc2ncnc3cc(C#CN4CCCC4)sc23)cc1
InChIInChI=1S/C21H18N6O2S3/c28-32(29,26-21-22-8-12-30-21)17-5-3-15(4-6-17)25-20-19-18(23-14-24-20)13-16(31-19)7-11-27-9-1-2-10-27/h3-6,8,12-14H,1-2,9-10H2,(H,22,26)(H,23,24,25)
InChIKeyDLPKEBAFUDDTBK-UHFFFAOYSA-N
XLogP4.10
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937
4-(acridin-9-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 10550689
4-[(5-oxo-1-phenyl-2H-pyrrol-3-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 100830502
4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 22693234
2-piperidin-1-yl-2-sulfanylidene-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25046214
4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60823787
4-[(5-chloro-1-methylbenzimidazol-2-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87145959
4-[(3S)-2-oxo-3-pyrrolidin-1-ylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 88538161
[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azanium tetrafluoroborate
CID 139204733
2,4,5-trichloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 3577500
4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54926490
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 87961630) is 4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(Nc2ncnc3cc(C#CN4CCCC4)sc23)cc1.
What is the InChIKey of 4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is DLPKEBAFUDDTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S3/c28-32(29,26-21-22-8-12-30-21)17-5-3-15(4-6-17)25-20-19-18(23-14-24-20)13-16(31-19)7-11-27-9-1-2-10-27/h3-6,8,12-14H,1-2,9-10H2,(H,22,26)(H,23,24,25).
What are the key properties of 4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 482.62 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 87961630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).