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

C15H18N3O2S- — CID 7174325

IUPAC(2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate
SMILESCc1nc(N[C@@H](C)C(=O)[O-])c2c3c(sc2n1)CCC[C@H]3C
InChIInChI=1S/C15H19N3O2S/c1-7-5-4-6-10-11(7)12-13(16-8(2)15(19)20)17-9(3)18-14(12)21-10/h7-8H,4-6H2,1-3H3,(H,19,20)(H,16,17,18)/p-1/t7-,8+/m1/s1
InChIKeyMGOIDKGQNCZADJ-SFYZADRCSA-M
MW304.39 g/mol
LogP1.99
Rot. Bonds3

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

(2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate (PubChem CID 7174325) has the molecular formula C15H18N3O2S- and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate
PubChem CID7174325
Molecular FormulaC15H18N3O2S-
Molecular Weight304.39 g/mol
Exact Mass304.11
IUPAC Name(2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate
SMILESCc1nc(N[C@@H](C)C(=O)[O-])c2c3c(sc2n1)CCC[C@H]3C
InChIInChI=1S/C15H19N3O2S/c1-7-5-4-6-10-11(7)12-13(16-8(2)15(19)20)17-9(3)18-14(12)21-10/h7-8H,4-6H2,1-3H3,(H,19,20)(H,16,17,18)/p-1/t7-,8+/m1/s1
InChIKeyMGOIDKGQNCZADJ-SFYZADRCSA-M
XLogP1.99
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate
CID 7174345
(2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 7174350
[(5R)-2-hydrazinyl-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 6546804
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
[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 921997
N-(2-hydroxyethyl)-7,15-dimethyl-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 4860407
10-methyl-N-[(2R)-3-methylbutan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9111419
3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 74208935
(2R)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoate
CID 7456433
(2S)-1-[[(15R)-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]propan-2-ol
CID 7723936
4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 7174340
N-[(1S)-1-cyclopropylethyl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 8577999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate?
The IUPAC name of (2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate (CID 7174325) is (2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate is Cc1nc(N[C@@H](C)C(=O)[O-])c2c3c(sc2n1)CCC[C@H]3C.
What is the InChIKey of (2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate?
The InChIKey is MGOIDKGQNCZADJ-SFYZADRCSA-M. The full InChI is InChI=1S/C15H19N3O2S/c1-7-5-4-6-10-11(7)12-13(16-8(2)15(19)20)17-9(3)18-14(12)21-10/h7-8H,4-6H2,1-3H3,(H,19,20)(H,16,17,18)/p-1/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate?
(2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate has a molecular weight of 304.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 7174325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).