[4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid

C20H22AsN3O5S — CID 112501335

IUPAC[4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc([As](=O)(O)O)cc3)c12
InChIInChI=1S/C20H22AsN3O5S/c1-12-16-18(24-14-9-7-13(8-10-14)21(26,27)28)22-11-23-19(16)30-17(12)20(25)29-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,22,23,24)(H2,26,27,28)
InChIKeyPANIFPHHIMIJRV-UHFFFAOYSA-N
MW491.40 g/mol
LogP2.79
Rot. Bonds5

About [4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid

[4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid (PubChem CID 112501335) has the molecular formula C20H22AsN3O5S and a molecular weight of 491.40 g/mol. Its IUPAC name is [4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid.

Molecular Properties

Compound Name[4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
PubChem CID112501335
Molecular FormulaC20H22AsN3O5S
Molecular Weight491.40 g/mol
Exact Mass491.05
IUPAC Name[4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc([As](=O)(O)O)cc3)c12
InChIInChI=1S/C20H22AsN3O5S/c1-12-16-18(24-14-9-7-13(8-10-14)21(26,27)28)22-11-23-19(16)30-17(12)20(25)29-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,22,23,24)(H2,26,27,28)
InChIKeyPANIFPHHIMIJRV-UHFFFAOYSA-N
XLogP2.79
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011150
cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009550
cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012273
cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21012172
cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009661
cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 110659897
cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695523
cyclohexyl 4-(3-aminopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28851124
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710
methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786
5-methyl-4-(4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855759
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806

Frequently Asked Questions

What is the IUPAC name of [4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid?
The IUPAC name of [4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid (CID 112501335) is [4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid.
What is the SMILES notation for [4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid?
The canonical SMILES for [4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid is Cc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc([As](=O)(O)O)cc3)c12.
What is the InChIKey of [4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid?
The InChIKey is PANIFPHHIMIJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22AsN3O5S/c1-12-16-18(24-14-9-7-13(8-10-14)21(26,27)28)22-11-23-19(16)30-17(12)20(25)29-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,22,23,24)(H2,26,27,28).
What are the key properties of [4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid?
[4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid has a molecular weight of 491.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid is sourced from PubChem (CID 112501335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).