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

C17H14N6S2 — CID 1219922

IUPAC4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-n2nnnc2Sc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H14N6S2/c1-2-6-11(7-3-1)23-17(20-21-22-23)25-16-14-12-8-4-5-9-13(12)24-15(14)18-10-19-16/h1-3,6-7,10H,4-5,8-9H2
InChIKeyMOEKPNVATAZQGY-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.70
Rot. Bonds3

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

4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 1219922) has the molecular formula C17H14N6S2 and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID1219922
Molecular FormulaC17H14N6S2
Molecular Weight366.48 g/mol
Exact Mass366.07
IUPAC Name4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-n2nnnc2Sc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H14N6S2/c1-2-6-11(7-3-1)23-17(20-21-22-23)25-16-14-12-8-4-5-9-13(12)24-15(14)18-10-19-16/h1-3,6-7,10H,4-5,8-9H2
InChIKeyMOEKPNVATAZQGY-UHFFFAOYSA-N
XLogP3.70
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-phenylurea
CID 6539971
Thienopyrimidine deriv. 12
CID 6539989
1-methyl-5-({5-phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1H-1,2,3,4-tetrazole
CID 2432214
4-[(4-Fluorobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 731474
5-(4-Aminophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 6539968
Thienopyrimidine deriv. 65
CID 6539974
Thienopyrimidine deriv. 67
CID 6539975
9-Phenylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 360857
9-Phenyltetrazolo[1,5-c]thieno[3,2-e]pyrimidine
CID 693917
8,9,10,11-Tetrahydro[1]benzothieno[3,2-e]tetrazolo[1,5-c]pyrimidine
CID 696849
2-Ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 982918
N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
CID 717323

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 1219922) is 4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-n2nnnc2Sc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is MOEKPNVATAZQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6S2/c1-2-6-11(7-3-1)23-17(20-21-22-23)25-16-14-12-8-4-5-9-13(12)24-15(14)18-10-19-16/h1-3,6-7,10H,4-5,8-9H2.
What are the key properties of 4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 366.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 1219922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).