methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate

C16H20ClN3O5S2 — CID 164581460

IUPACmethyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2c(N3CCOC[C@H]3C)nc(Cl)nc2c1C(C)S(C)(=O)=O
InChIInChI=1S/C16H20ClN3O5S2/c1-8-7-25-6-5-20(8)14-13-11(18-16(17)19-14)10(9(2)27(4,22)23)12(26-13)15(21)24-3/h8-9H,5-7H2,1-4H3/t8-,9?/m1/s1
InChIKeyNXGPTHDDRDKKIX-VEDVMXKPSA-N
MW433.94 g/mol
LogP2.46
Rot. Bonds4

About methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate

methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate (PubChem CID 164581460) has the molecular formula C16H20ClN3O5S2 and a molecular weight of 433.94 g/mol. Its IUPAC name is methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate
PubChem CID164581460
Molecular FormulaC16H20ClN3O5S2
Molecular Weight433.94 g/mol
Exact Mass433.05
IUPAC Namemethyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2c(N3CCOC[C@H]3C)nc(Cl)nc2c1C(C)S(C)(=O)=O
InChIInChI=1S/C16H20ClN3O5S2/c1-8-7-25-6-5-20(8)14-13-11(18-16(17)19-14)10(9(2)27(4,22)23)12(26-13)15(21)24-3/h8-9H,5-7H2,1-4H3/t8-,9?/m1/s1
InChIKeyNXGPTHDDRDKKIX-VEDVMXKPSA-N
XLogP2.46
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-4-[2-chloro-6-methyl-7-(2-methylsulfonylpropan-2-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 164581416
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-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
(3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 175769929
2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
CID 87336767
(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
1-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]ethanesulfonamide
CID 166756211
(3S)-4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
CID 59829505
2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 87107658
(3S)-4-(2-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
CID 59829517

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate (CID 164581460) is methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate is COC(=O)c1sc2c(N3CCOC[C@H]3C)nc(Cl)nc2c1C(C)S(C)(=O)=O.
What is the InChIKey of methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate?
The InChIKey is NXGPTHDDRDKKIX-VEDVMXKPSA-N. The full InChI is InChI=1S/C16H20ClN3O5S2/c1-8-7-25-6-5-20(8)14-13-11(18-16(17)19-14)10(9(2)27(4,22)23)12(26-13)15(21)24-3/h8-9H,5-7H2,1-4H3/t8-,9?/m1/s1.
What are the key properties of methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate?
methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate has a molecular weight of 433.94 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 164581460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).