4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine

C14H9ClN2O2S2 — CID 18124011

IUPAC4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine
SMILESClc1cc(CSc2ncnc3ccsc23)cc2c1OCO2
InChIInChI=1S/C14H9ClN2O2S2/c15-9-3-8(4-11-12(9)19-7-18-11)5-21-14-13-10(1-2-20-13)16-6-17-14/h1-4,6H,5,7H2
InChIKeyHHYLVPAIWRWBBD-UHFFFAOYSA-N
MW336.83 g/mol
LogP4.37
Rot. Bonds3

About 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine

4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine (PubChem CID 18124011) has the molecular formula C14H9ClN2O2S2 and a molecular weight of 336.83 g/mol. Its IUPAC name is 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine
PubChem CID18124011
Molecular FormulaC14H9ClN2O2S2
Molecular Weight336.83 g/mol
Exact Mass335.98
IUPAC Name4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine
SMILESClc1cc(CSc2ncnc3ccsc23)cc2c1OCO2
InChIInChI=1S/C14H9ClN2O2S2/c15-9-3-8(4-11-12(9)19-7-18-11)5-21-14-13-10(1-2-20-13)16-6-17-14/h1-4,6H,5,7H2
InChIKeyHHYLVPAIWRWBBD-UHFFFAOYSA-N
XLogP4.37
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 18122568
5-methyl-3-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole
CID 34253828
4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine
CID 34244500
4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline
CID 43303463
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole
CID 7603789
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43087581
(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine
CID 61332839
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one
CID 154840845
N-(2,4-dichlorophenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 34245203
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 107648733
(7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate
CID 36523236
3-(4-methoxyphenyl)-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 18123891

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine?
The IUPAC name of 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine (CID 18124011) is 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine is Clc1cc(CSc2ncnc3ccsc23)cc2c1OCO2.
What is the InChIKey of 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine?
The InChIKey is HHYLVPAIWRWBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S2/c15-9-3-8(4-11-12(9)19-7-18-11)5-21-14-13-10(1-2-20-13)16-6-17-14/h1-4,6H,5,7H2.
What are the key properties of 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine?
4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine has a molecular weight of 336.83 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 18124011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).