(3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine

C12H12ClN3O3S2 — CID 175769929

IUPAC(3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(Cl)nc2c(C=S(=O)=O)csc12
InChIInChI=1S/C12H12ClN3O3S2/c1-7-4-19-3-2-16(7)11-10-9(14-12(13)15-11)8(5-20-10)6-21(17)18/h5-7H,2-4H2,1H3/t7-/m1/s1
InChIKeyZCWIRDBDFDGEAB-SSDOTTSWSA-N
MW345.83 g/mol
LogP1.60
Rot. Bonds2

About (3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 175769929) has the molecular formula C12H12ClN3O3S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is (3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID175769929
Molecular FormulaC12H12ClN3O3S2
Molecular Weight345.83 g/mol
Exact Mass345.00
IUPAC Name(3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(Cl)nc2c(C=S(=O)=O)csc12
InChIInChI=1S/C12H12ClN3O3S2/c1-7-4-19-3-2-16(7)11-10-9(14-12(13)15-11)8(5-20-10)6-21(17)18/h5-7H,2-4H2,1H3/t7-/m1/s1
InChIKeyZCWIRDBDFDGEAB-SSDOTTSWSA-N
XLogP1.60
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 164581544
4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 175333259
N-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-7-yl]-N-propan-2-ylmethanesulfonamide
CID 172825803
(3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 164581492
4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 72570064
(3S)-4-(2-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
CID 59829517
(3S)-4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
CID 59829505
(3R)-4-[2-chloro-6-methyl-7-(2-methylsulfonylpropan-2-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 164581416
methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate
CID 164581460
(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine
CID 58222500
(3R)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine
CID 58222480
4-[2-chloro-6-[[(S)-methylsulfinyl]methyl]pyrimidin-4-yl]-3-methylmorpholine
CID 88545272

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine (CID 175769929) is (3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1nc(Cl)nc2c(C=S(=O)=O)csc12.
What is the InChIKey of (3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is ZCWIRDBDFDGEAB-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12ClN3O3S2/c1-7-4-19-3-2-16(7)11-10-9(14-12(13)15-11)8(5-20-10)6-21(17)18/h5-7H,2-4H2,1H3/t7-/m1/s1.
What are the key properties of (3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 345.83 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 175769929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).