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

C14H16N3O2S- — CID 7174345

IUPAC(2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate
SMILESC[C@H](Nc1ncnc2sc3c(c12)[C@H](C)CCC3)C(=O)[O-]
InChIInChI=1S/C14H17N3O2S/c1-7-4-3-5-9-10(7)11-12(17-8(2)14(18)19)15-6-16-13(11)20-9/h6-8H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)/p-1/t7-,8+/m1/s1
InChIKeyXLTXJBXYBVTFSV-SFYZADRCSA-M
MW290.37 g/mol
LogP1.68
Rot. Bonds3

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

(2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate (PubChem CID 7174345) has the molecular formula C14H16N3O2S- and a molecular weight of 290.37 g/mol. Its IUPAC name is (2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate
PubChem CID7174345
Molecular FormulaC14H16N3O2S-
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name(2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate
SMILESC[C@H](Nc1ncnc2sc3c(c12)[C@H](C)CCC3)C(=O)[O-]
InChIInChI=1S/C14H17N3O2S/c1-7-4-3-5-9-10(7)11-12(17-8(2)14(18)19)15-6-16-13(11)20-9/h6-8H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)/p-1/t7-,8+/m1/s1
InChIKeyXLTXJBXYBVTFSV-SFYZADRCSA-M
XLogP1.68
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate
CID 7174325
[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 921997
4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 7174340
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one
CID 133285551
(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 2176926
N-butan-2-yl-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 4886089
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
[(2S)-2-ethylpiperidin-1-yl]-[(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-4-yl]methanone
CID 2035876
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate?
The IUPAC name of (2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate (CID 7174345) is (2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate is C[C@H](Nc1ncnc2sc3c(c12)[C@H](C)CCC3)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate?
The InChIKey is XLTXJBXYBVTFSV-SFYZADRCSA-M. The full InChI is InChI=1S/C14H17N3O2S/c1-7-4-3-5-9-10(7)11-12(17-8(2)14(18)19)15-6-16-13(11)20-9/h6-8H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)/p-1/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate?
(2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate has a molecular weight of 290.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 7174345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).