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

C18H15FN6S — CID 8891293

IUPAC(7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@H]1CCc2c(sc3ncnc(-n4nnc(-c5ccc(F)cc5)n4)c23)C1
InChIInChI=1S/C18H15FN6S/c1-10-2-7-13-14(8-10)26-18-15(13)17(20-9-21-18)25-23-16(22-24-25)11-3-5-12(19)6-4-11/h3-6,9-10H,2,7-8H2,1H3/t10-/m0/s1
InChIKeyDFDGWEUFDYOZDT-JTQLQIEISA-N
MW366.43 g/mol
LogP3.60
Rot. Bonds2

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

(7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 8891293) has the molecular formula C18H15FN6S and a molecular weight of 366.43 g/mol. Its IUPAC name is (7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID8891293
Molecular FormulaC18H15FN6S
Molecular Weight366.43 g/mol
Exact Mass366.11
IUPAC Name(7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@H]1CCc2c(sc3ncnc(-n4nnc(-c5ccc(F)cc5)n4)c23)C1
InChIInChI=1S/C18H15FN6S/c1-10-2-7-13-14(8-10)26-18-15(13)17(20-9-21-18)25-23-16(22-24-25)11-3-5-12(19)6-4-11/h3-6,9-10H,2,7-8H2,1H3/t10-/m0/s1
InChIKeyDFDGWEUFDYOZDT-JTQLQIEISA-N
XLogP3.60
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703876
(7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2103006
(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9283280
(7R)-7-methyl-4-(4-methylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7043768
(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
(13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 709233
(3R)-1-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 92785091
(7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 95787418
(7R)-4-(4-benzylpiperazin-4-ium-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2250427
(7R)-3-[2-(4-fluorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629716
2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
CID 16590070

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of (7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 8891293) is (7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for (7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for (7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[C@H]1CCc2c(sc3ncnc(-n4nnc(-c5ccc(F)cc5)n4)c23)C1.
What is the InChIKey of (7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is DFDGWEUFDYOZDT-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15FN6S/c1-10-2-7-13-14(8-10)26-18-15(13)17(20-9-21-18)25-23-16(22-24-25)11-3-5-12(19)6-4-11/h3-6,9-10H,2,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
(7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 366.43 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[5-(4-fluorophenyl)tetrazol-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 8891293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).