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

C15H18N3O2S- — CID 7174307

IUPAC4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate
SMILESC[C@H]1CCc2c(sc3ncnc(NCCCC(=O)[O-])c23)C1
InChIInChI=1S/C15H19N3O2S/c1-9-4-5-10-11(7-9)21-15-13(10)14(17-8-18-15)16-6-2-3-12(19)20/h8-9H,2-7H2,1H3,(H,19,20)(H,16,17,18)/p-1/t9-/m0/s1
InChIKeyMMFSDUDNIVGBDD-VIFPVBQESA-M
MW304.40 g/mol
LogP1.76
Rot. Bonds5

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

4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate (PubChem CID 7174307) has the molecular formula C15H18N3O2S- and a molecular weight of 304.40 g/mol. Its IUPAC name is 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate.

Molecular Properties

Compound Name4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate
PubChem CID7174307
Molecular FormulaC15H18N3O2S-
Molecular Weight304.40 g/mol
Exact Mass304.11
IUPAC Name4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate
SMILESC[C@H]1CCc2c(sc3ncnc(NCCCC(=O)[O-])c23)C1
InChIInChI=1S/C15H19N3O2S/c1-9-4-5-10-11(7-9)21-15-13(10)14(17-8-18-15)16-6-2-3-12(19)20/h8-9H,2-7H2,1H3,(H,19,20)(H,16,17,18)/p-1/t9-/m0/s1
InChIKeyMMFSDUDNIVGBDD-VIFPVBQESA-M
XLogP1.76
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 51.76
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

2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate
CID 6928059
5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 2791856
N-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]cyclopropanecarboxamide
CID 32956182
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
N',N'-dimethyl-N-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 9280709
(7S)-7-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9251872
(7R)-7-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 25352574
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 4652798
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 24679833
(7S)-7-methyl-N-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2445190
methyl 2-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
CID 3507517
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate?
The IUPAC name of 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate (CID 7174307) is 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate.
What is the SMILES notation for 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate?
The canonical SMILES for 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate is C[C@H]1CCc2c(sc3ncnc(NCCCC(=O)[O-])c23)C1.
What is the InChIKey of 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate?
The InChIKey is MMFSDUDNIVGBDD-VIFPVBQESA-M. The full InChI is InChI=1S/C15H19N3O2S/c1-9-4-5-10-11(7-9)21-15-13(10)14(17-8-18-15)16-6-2-3-12(19)20/h8-9H,2-7H2,1H3,(H,19,20)(H,16,17,18)/p-1/t9-/m0/s1.
What are the key properties of 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate?
4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate has a molecular weight of 304.40 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate is sourced from PubChem (CID 7174307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).