6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate

C17H22N3O2S- — CID 7242258

IUPAC6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate
SMILESCc1nc(NCCCCCC(=O)[O-])c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H23N3O2S/c1-11-19-16(18-10-6-2-3-9-14(21)22)15-12-7-4-5-8-13(12)23-17(15)20-11/h2-10H2,1H3,(H,21,22)(H,18,19,20)/p-1
InChIKeyFCIXJCSGBAIWRT-UHFFFAOYSA-M
MW332.45 g/mol
LogP2.60
Rot. Bonds7

About 6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate

6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate (PubChem CID 7242258) has the molecular formula C17H22N3O2S- and a molecular weight of 332.45 g/mol. Its IUPAC name is 6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate.

Molecular Properties

Compound Name6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate
PubChem CID7242258
Molecular FormulaC17H22N3O2S-
Molecular Weight332.45 g/mol
Exact Mass332.14
IUPAC Name6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate
SMILESCc1nc(NCCCCCC(=O)[O-])c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H23N3O2S/c1-11-19-16(18-10-6-2-3-9-14(21)22)15-12-7-4-5-8-13(12)23-17(15)20-11/h2-10H2,1H3,(H,21,22)(H,18,19,20)/p-1
InChIKeyFCIXJCSGBAIWRT-UHFFFAOYSA-M
XLogP2.60
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 950943
N-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2176613
2-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 28844465
N',N'-dimethyl-N-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine
CID 35477938
N-[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
CID 3206605
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
N,N-dimethyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9339663
2-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 722208
3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 74208935
(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 16656117
2-chloro-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066231
(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 789820

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate?
The IUPAC name of 6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate (CID 7242258) is 6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate.
What is the SMILES notation for 6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate?
The canonical SMILES for 6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate is Cc1nc(NCCCCCC(=O)[O-])c2c3c(sc2n1)CCCC3.
What is the InChIKey of 6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate?
The InChIKey is FCIXJCSGBAIWRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N3O2S/c1-11-19-16(18-10-6-2-3-9-14(21)22)15-12-7-4-5-8-13(12)23-17(15)20-11/h2-10H2,1H3,(H,21,22)(H,18,19,20)/p-1.
What are the key properties of 6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate?
6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate has a molecular weight of 332.45 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate is sourced from PubChem (CID 7242258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).