1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate

C13H16ClN3O4S2 — CID 86618430

IUPAC1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cc2nc(Cl)nc(N3CCOCC3)c2s1
InChIInChI=1S/C13H16ClN3O4S2/c1-8(21-23(2,18)19)10-7-9-11(22-10)12(16-13(14)15-9)17-3-5-20-6-4-17/h7-8H,3-6H2,1-2H3
InChIKeyPMENWLBULSERCS-UHFFFAOYSA-N
MW377.88 g/mol
LogP2.22
Rot. Bonds4

About 1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate

1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate (PubChem CID 86618430) has the molecular formula C13H16ClN3O4S2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate
PubChem CID86618430
Molecular FormulaC13H16ClN3O4S2
Molecular Weight377.88 g/mol
Exact Mass377.03
IUPAC Name1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cc2nc(Cl)nc(N3CCOCC3)c2s1
InChIInChI=1S/C13H16ClN3O4S2/c1-8(21-23(2,18)19)10-7-9-11(22-10)12(16-13(14)15-9)17-3-5-20-6-4-17/h7-8H,3-6H2,1-2H3
InChIKeyPMENWLBULSERCS-UHFFFAOYSA-N
XLogP2.22
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-ethylsulfonylethanamine
CID 91443979
(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol
CID 86618454
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
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
4-(2-chloro-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine
CID 138682176
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
3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide
CID 86618450
2-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-1-methoxypropan-2-ol
CID 86624221
4-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)aniline
CID 59829352

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate?
The IUPAC name of 1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate (CID 86618430) is 1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate.
What is the SMILES notation for 1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate?
The canonical SMILES for 1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1cc2nc(Cl)nc(N3CCOCC3)c2s1.
What is the InChIKey of 1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate?
The InChIKey is PMENWLBULSERCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4S2/c1-8(21-23(2,18)19)10-7-9-11(22-10)12(16-13(14)15-9)17-3-5-20-6-4-17/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate?
1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate has a molecular weight of 377.88 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate is sourced from PubChem (CID 86618430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).