4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H16N6O2S3 — CID 52943441

IUPAC4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNc1[nH]c(=S)nc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H16N6O2S3/c22-18-17-16(13-4-2-1-3-5-13)12-27(19(17)25-20(30)24-18)14-6-8-15(9-7-14)32(28,29)26-21-23-10-11-31-21/h1-12H,(H,23,26)(H3,22,24,25,30)
InChIKeyNFWYYDFWGSKXLY-UHFFFAOYSA-N
MW480.60 g/mol
LogP4.59
Rot. Bonds5

About 4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 52943441) has the molecular formula C21H16N6O2S3 and a molecular weight of 480.60 g/mol. Its IUPAC name is 4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID52943441
Molecular FormulaC21H16N6O2S3
Molecular Weight480.60 g/mol
Exact Mass480.05
IUPAC Name4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNc1[nH]c(=S)nc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H16N6O2S3/c22-18-17-16(13-4-2-1-3-5-13)12-27(19(17)25-20(30)24-18)14-6-8-15(9-7-14)32(28,29)26-21-23-10-11-31-21/h1-12H,(H,23,26)(H3,22,24,25,30)
InChIKeyNFWYYDFWGSKXLY-UHFFFAOYSA-N
XLogP4.59
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 52943441) is 4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is Nc1[nH]c(=S)nc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is NFWYYDFWGSKXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S3/c22-18-17-16(13-4-2-1-3-5-13)12-27(19(17)25-20(30)24-18)14-6-8-15(9-7-14)32(28,29)26-21-23-10-11-31-21/h1-12H,(H,23,26)(H3,22,24,25,30).
What are the key properties of 4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 480.60 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 52943441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).