cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate

C20H22N4O4S2 — CID 21011150

IUPACcyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc(S(N)(=O)=O)cc3)c12
InChIInChI=1S/C20H22N4O4S2/c1-12-16-18(24-13-7-9-15(10-8-13)30(21,26)27)22-11-23-19(16)29-17(12)20(25)28-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H2,21,26,27)(H,22,23,24)
InChIKeyHHVWFEUNSVFILI-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.88
Rot. Bonds5

About cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate

cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21011150) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21011150
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Namecyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc(S(N)(=O)=O)cc3)c12
InChIInChI=1S/C20H22N4O4S2/c1-12-16-18(24-13-7-9-15(10-8-13)30(21,26)27)22-11-23-19(16)29-17(12)20(25)28-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H2,21,26,27)(H,22,23,24)
InChIKeyHHVWFEUNSVFILI-UHFFFAOYSA-N
XLogP3.88
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011133
[4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
CID 112501335
cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012273
cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009550
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
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 21011150) is cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc(S(N)(=O)=O)cc3)c12.
What is the InChIKey of cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HHVWFEUNSVFILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-12-16-18(24-13-7-9-15(10-8-13)30(21,26)27)22-11-23-19(16)29-17(12)20(25)28-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H2,21,26,27)(H,22,23,24).
What are the key properties of cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21011150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).