(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol

C18H18ClN3O4S2 — CID 86618454

IUPAC(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol
SMILESCS(=O)(=O)c1ccc(C(O)c2cc3nc(Cl)nc(N4CCOCC4)c3s2)cc1
InChIInChI=1S/C18H18ClN3O4S2/c1-28(24,25)12-4-2-11(3-5-12)15(23)14-10-13-16(27-14)17(21-18(19)20-13)22-6-8-26-9-7-22/h2-5,10,15,23H,6-9H2,1H3
InChIKeyZPHGYMZOYMKNAB-UHFFFAOYSA-N
MW439.95 g/mol
LogP2.67
Rot. Bonds4

About (2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol

(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol (PubChem CID 86618454) has the molecular formula C18H18ClN3O4S2 and a molecular weight of 439.95 g/mol. Its IUPAC name is (2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol.

Molecular Properties

Compound Name(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol
PubChem CID86618454
Molecular FormulaC18H18ClN3O4S2
Molecular Weight439.95 g/mol
Exact Mass439.04
IUPAC Name(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol
SMILESCS(=O)(=O)c1ccc(C(O)c2cc3nc(Cl)nc(N4CCOCC4)c3s2)cc1
InChIInChI=1S/C18H18ClN3O4S2/c1-28(24,25)12-4-2-11(3-5-12)15(23)14-10-13-16(27-14)17(21-18(19)20-13)22-6-8-26-9-7-22/h2-5,10,15,23H,6-9H2,1H3
InChIKeyZPHGYMZOYMKNAB-UHFFFAOYSA-N
XLogP2.67
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate
CID 86618430
1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-ethylsulfonylethanamine
CID 91443979
4-[2-chloro-6-(4-methylsulfonylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 169032599
4-[2-chloro-6-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 66553795
4-(2-chloro-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine
CID 138682176
methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate
CID 86682145
N-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)propanamide
CID 86618387
4-[2-chloro-6-[[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 87209439
[2-(2-ethyl-3-hydrazinylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfanylphenyl)methanol
CID 143572344
4-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)aniline
CID 59829352
4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 86619258
4-[6-[azetidin-2-yl(piperidin-1-yl)methyl]-2-chlorothieno[3,2-d]pyrimidin-4-yl]morpholine
CID 87185652

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol?
The IUPAC name of (2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol (CID 86618454) is (2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol.
What is the SMILES notation for (2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol?
The canonical SMILES for (2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol is CS(=O)(=O)c1ccc(C(O)c2cc3nc(Cl)nc(N4CCOCC4)c3s2)cc1.
What is the InChIKey of (2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol?
The InChIKey is ZPHGYMZOYMKNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S2/c1-28(24,25)12-4-2-11(3-5-12)15(23)14-10-13-16(27-14)17(21-18(19)20-13)22-6-8-26-9-7-22/h2-5,10,15,23H,6-9H2,1H3.
What are the key properties of (2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol?
(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol has a molecular weight of 439.95 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol is sourced from PubChem (CID 86618454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).