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

C18H16N4S — CID 40597745

IUPAC(6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@H]1CCc2sc3ncnc(-n4cnc5ccccc54)c3c2C1
InChIInChI=1S/C18H16N4S/c1-11-6-7-15-12(8-11)16-17(19-9-20-18(16)23-15)22-10-21-13-4-2-3-5-14(13)22/h2-5,9-11H,6-8H2,1H3/t11-/m0/s1
InChIKeyAWNPNWOMJIBXMM-NSHDSACASA-N
MW320.42 g/mol
LogP4.16
Rot. Bonds1

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

(6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 40597745) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is (6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID40597745
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name(6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@H]1CCc2sc3ncnc(-n4cnc5ccccc54)c3c2C1
InChIInChI=1S/C18H16N4S/c1-11-6-7-15-12(8-11)16-17(19-9-20-18(16)23-15)22-10-21-13-4-2-3-5-14(13)22/h2-5,9-11H,6-8H2,1H3/t11-/m0/s1
InChIKeyAWNPNWOMJIBXMM-NSHDSACASA-N
XLogP4.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(benzimidazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1069561
6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2919379
(6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7168076
(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)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9283280
14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4890563
(7R)-7-methyl-4-(4-methylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7043768
4-(benzimidazol-1-yl)thieno[2,3-d]pyrimidine
CID 17417188
N',N'-diethyl-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 929580
6-methyl-N-quinolin-6-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3734031
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 (6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of (6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 40597745) is (6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for (6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for (6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[C@H]1CCc2sc3ncnc(-n4cnc5ccccc54)c3c2C1.
What is the InChIKey of (6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is AWNPNWOMJIBXMM-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N4S/c1-11-6-7-15-12(8-11)16-17(19-9-20-18(16)23-15)22-10-21-13-4-2-3-5-14(13)22/h2-5,9-11H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of (6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
(6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 320.42 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 40597745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).