1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid

C17H20N6O2S — CID 138003023

IUPAC1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESCc1nc(NCCn2cc(C(=O)O)nn2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C17H20N6O2S/c1-9-3-4-11-13(7-9)26-16-14(11)15(19-10(2)20-16)18-5-6-23-8-12(17(24)25)21-22-23/h8-9H,3-7H2,1-2H3,(H,24,25)(H,18,19,20)
InChIKeyRBYAFGYBCJSDLI-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.53
Rot. Bonds5

About 1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 138003023) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID138003023
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESCc1nc(NCCn2cc(C(=O)O)nn2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C17H20N6O2S/c1-9-3-4-11-13(7-9)26-16-14(11)15(19-10(2)20-16)18-5-6-23-8-12(17(24)25)21-22-23/h8-9H,3-7H2,1-2H3,(H,24,25)(H,18,19,20)
InChIKeyRBYAFGYBCJSDLI-UHFFFAOYSA-N
XLogP2.53
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid with MolForge

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Related Compounds

1-[4-[2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60503034
1-[4-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 94420274
2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066557
(7R)-7-methyl-N-(2-morpholin-4-ylethyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9282510
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol
CID 167851043
2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
CID 1429527
(7R)-N-cyclohexyl-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 829628
3-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 950943
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
CID 122052059
1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058943
(7S)-2,7-dimethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 858249
(7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)urea
CID 23986941

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid (CID 138003023) is 1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid is Cc1nc(NCCn2cc(C(=O)O)nn2)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of 1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is RBYAFGYBCJSDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-9-3-4-11-13(7-9)26-16-14(11)15(19-10(2)20-16)18-5-6-23-8-12(17(24)25)21-22-23/h8-9H,3-7H2,1-2H3,(H,24,25)(H,18,19,20).
What are the key properties of 1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 372.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 138003023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).