4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C18H16N6OS2 — CID 9110330

IUPAC4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccccc1-n1nnnc1Sc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C18H16N6OS2/c1-25-13-8-4-3-7-12(13)24-18(21-22-23-24)27-17-15-11-6-2-5-9-14(11)26-16(15)19-10-20-17/h3-4,7-8,10H,2,5-6,9H2,1H3
InChIKeyHVSWAOWJOCTPCX-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.71
Rot. Bonds4

About 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 9110330) has the molecular formula C18H16N6OS2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID9110330
Molecular FormulaC18H16N6OS2
Molecular Weight396.50 g/mol
Exact Mass396.08
IUPAC Name4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccccc1-n1nnnc1Sc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C18H16N6OS2/c1-25-13-8-4-3-7-12(13)24-18(21-22-23-24)27-17-15-11-6-2-5-9-14(11)26-16(15)19-10-20-17/h3-4,7-8,10H,2,5-6,9H2,1H3
InChIKeyHVSWAOWJOCTPCX-UHFFFAOYSA-N
XLogP3.71
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(2-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 141412574
12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 9340316
3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine
CID 47015646
1-(2-methoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 7886639
2-(4-methoxyphenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole
CID 9334032
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16536000
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 39772175
5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine
CID 2548644
N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 995291
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
N-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886986

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 9110330) is 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1ccccc1-n1nnnc1Sc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is HVSWAOWJOCTPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS2/c1-25-13-8-4-3-7-12(13)24-18(21-22-23-24)27-17-15-11-6-2-5-9-14(11)26-16(15)19-10-20-17/h3-4,7-8,10H,2,5-6,9H2,1H3.
What are the key properties of 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 396.50 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 9110330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).