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

C15H19N3O2S — CID 7174340

IUPAC4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid
SMILESC[C@H]1CCCc2sc3ncnc(NCCCC(=O)O)c3c21
InChIInChI=1S/C15H19N3O2S/c1-9-4-2-5-10-12(9)13-14(16-7-3-6-11(19)20)17-8-18-15(13)21-10/h8-9H,2-7H2,1H3,(H,19,20)(H,16,17,18)/t9-/m0/s1
InChIKeyWSIKBGSWURHWLV-VIFPVBQESA-N
MW305.40 g/mol
LogP3.41
Rot. Bonds5

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

4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid (PubChem CID 7174340) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid
PubChem CID7174340
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid
SMILESC[C@H]1CCCc2sc3ncnc(NCCCC(=O)O)c3c21
InChIInChI=1S/C15H19N3O2S/c1-9-4-2-5-10-12(9)13-14(16-7-3-6-11(19)20)17-8-18-15(13)21-10/h8-9H,2-7H2,1H3,(H,19,20)(H,16,17,18)/t9-/m0/s1
InChIKeyWSIKBGSWURHWLV-VIFPVBQESA-N
XLogP3.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 7174350
[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 921997
(2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate
CID 7174345
4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate
CID 7174307
5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 2791856
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 724915
N',N'-dimethyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine;hydrochloride
CID 52997951
(15R)-N-(3-methoxypropyl)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
CID 2023290
N-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]cyclopropanecarboxamide
CID 32956182
2-[[(15S)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl]amino]ethanol
CID 7734917
N-(3-methoxypropyl)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4889217
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid (CID 7174340) is 4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid is C[C@H]1CCCc2sc3ncnc(NCCCC(=O)O)c3c21.
What is the InChIKey of 4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid?
The InChIKey is WSIKBGSWURHWLV-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9-4-2-5-10-12(9)13-14(16-7-3-6-11(19)20)17-8-18-15(13)21-10/h8-9H,2-7H2,1H3,(H,19,20)(H,16,17,18)/t9-/m0/s1.
What are the key properties of 4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid?
4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 7174340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).