4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide

C19H23N5O2S2 — CID 9409163

IUPAC4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(/C(C)=N\Nc2ncnc3sc(C)c(C)c23)cc1
InChIInChI=1S/C19H23N5O2S2/c1-5-10-22-28(25,26)16-8-6-15(7-9-16)13(3)23-24-18-17-12(2)14(4)27-19(17)21-11-20-18/h6-9,11,22H,5,10H2,1-4H3,(H,20,21,24)/b23-13-
InChIKeySOIDCMQQCMQSOT-QRVIBDJDSA-N
MW417.56 g/mol
LogP3.83
Rot. Bonds7

About 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide

4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide (PubChem CID 9409163) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide
PubChem CID9409163
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC Name4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(/C(C)=N\Nc2ncnc3sc(C)c(C)c23)cc1
InChIInChI=1S/C19H23N5O2S2/c1-5-10-22-28(25,26)16-8-6-15(7-9-16)13(3)23-24-18-17-12(2)14(4)27-19(17)21-11-20-18/h6-9,11,22H,5,10H2,1-4H3,(H,20,21,24)/b23-13-
InChIKeySOIDCMQQCMQSOT-QRVIBDJDSA-N
XLogP3.83
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 4844536
4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 6218153
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 7966290
5,6-dimethyl-N-(pentan-3-ylideneamino)thieno[2,3-d]pyrimidin-4-amine
CID 9409217
4-[(2Z)-2-[1-[4-(propylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 9012894
4-[(2Z)-2-[1-[4-(propylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate
CID 9012893
N-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfonylacetamide
CID 21010459
4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide
CID 42924870
2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol
CID 135758737
2-(4-methyl-1,3-thiazol-2-yl)-N-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]acetamide
CID 9030044
4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]-N-propylbenzenesulfonamide
CID 9077260
4-acetyl-N-propylbenzenesulfonamide
CID 2064043

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide?
The IUPAC name of 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide (CID 9409163) is 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide?
The canonical SMILES for 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(/C(C)=N\Nc2ncnc3sc(C)c(C)c23)cc1.
What is the InChIKey of 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide?
The InChIKey is SOIDCMQQCMQSOT-QRVIBDJDSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-5-10-22-28(25,26)16-8-6-15(7-9-16)13(3)23-24-18-17-12(2)14(4)27-19(17)21-11-20-18/h6-9,11,22H,5,10H2,1-4H3,(H,20,21,24)/b23-13-.
What are the key properties of 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide?
4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide has a molecular weight of 417.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 9409163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).