methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate

C16H21ClN2O2S — CID 18378938

IUPACmethyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate
SMILESCOC(=O)CCCCCCc1nc(Cl)c2c(C)c(C)sc2n1
InChIInChI=1S/C16H21ClN2O2S/c1-10-11(2)22-16-14(10)15(17)18-12(19-16)8-6-4-5-7-9-13(20)21-3/h4-9H2,1-3H3
InChIKeyCXGOXWWHIFQDJI-UHFFFAOYSA-N
MW340.88 g/mol
LogP4.63
Rot. Bonds7

About methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate

methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate (PubChem CID 18378938) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate
PubChem CID18378938
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Namemethyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate
SMILESCOC(=O)CCCCCCc1nc(Cl)c2c(C)c(C)sc2n1
InChIInChI=1S/C16H21ClN2O2S/c1-10-11(2)22-16-14(10)15(17)18-12(19-16)8-6-4-5-7-9-13(20)21-3/h4-9H2,1-3H3
InChIKeyCXGOXWWHIFQDJI-UHFFFAOYSA-N
XLogP4.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate
CID 18378847
4-chloro-2-(methoxymethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43146917
4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 114211085
methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 1463190
7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid
CID 18378891
methyl 3-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanoate
CID 62013399
2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43267662
methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate
CID 60631358
4-chloro-5,6-dimethyl-2-(pentoxymethyl)thieno[2,3-d]pyrimidine
CID 43275113
N'-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63693818
2-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]phenol
CID 62026693
4-chloro-5,6-dimethyl-2-[(2-methylfuran-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine
CID 107779311

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate?
The IUPAC name of methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate (CID 18378938) is methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate.
What is the SMILES notation for methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate?
The canonical SMILES for methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate is COC(=O)CCCCCCc1nc(Cl)c2c(C)c(C)sc2n1.
What is the InChIKey of methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate?
The InChIKey is CXGOXWWHIFQDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c1-10-11(2)22-16-14(10)15(17)18-12(19-16)8-6-4-5-7-9-13(20)21-3/h4-9H2,1-3H3.
What are the key properties of methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate?
methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate has a molecular weight of 340.88 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate is sourced from PubChem (CID 18378938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).