(2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid

C12H13N3O2S — CID 1419787

IUPAC(2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
SMILESC[C@H](Nc1ncnc2sc3c(c12)CCC3)C(=O)O
InChIInChI=1S/C12H13N3O2S/c1-6(12(16)17)15-10-9-7-3-2-4-8(7)18-11(9)14-5-13-10/h5-6H,2-4H2,1H3,(H,16,17)(H,13,14,15)/t6-/m0/s1
InChIKeyHARFBUBNZYYWJO-LURJTMIESA-N
MW263.32 g/mol
LogP2.07
Rot. Bonds3

About (2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid

(2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid (PubChem CID 1419787) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
PubChem CID1419787
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name(2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
SMILESC[C@H](Nc1ncnc2sc3c(c12)CCC3)C(=O)O
InChIInChI=1S/C12H13N3O2S/c1-6(12(16)17)15-10-9-7-3-2-4-8(7)18-11(9)14-5-13-10/h5-6H,2-4H2,1H3,(H,16,17)(H,13,14,15)/t6-/m0/s1
InChIKeyHARFBUBNZYYWJO-LURJTMIESA-N
XLogP2.07
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid with MolForge

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Related Compounds

4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
CID 57519811
3-((6-Ethylthieno(2,3-d)pyrimidin-4-yl)amino)propanoic acid
CID 647613
7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 405801
3-Methyl-2-(5-phenyl-thieno[2,3-d]pyrimidin-4-ylamino)-pentanoic acid
CID 2928111
(2,3-Dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-4-ylsulfanyl)-acetic acid
CID 3149629
(6-Ethyl-thieno[2,3-d]pyrimidin-4-ylamino)-acetic acid
CID 650309
6-(5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylamino)hexanoic acid
CID 1690607
N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-L-phenylalanine
CID 805371
4-Methyl-2-(5-phenyl-thieno[2,3-d]pyrimidin-4-ylamino)-pentanoic acid
CID 3151032
2-({5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid
CID 3161773
3-(5,6,7,8-Tetrahydro-benzo[4,5]thieno-[2,3-d]pyrimidin-4-ylamino)-propionic acid
CID 731316
(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid
CID 659105

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid?
The IUPAC name of (2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid (CID 1419787) is (2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid?
The canonical SMILES for (2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid is C[C@H](Nc1ncnc2sc3c(c12)CCC3)C(=O)O.
What is the InChIKey of (2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid?
The InChIKey is HARFBUBNZYYWJO-LURJTMIESA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-6(12(16)17)15-10-9-7-3-2-4-8(7)18-11(9)14-5-13-10/h5-6H,2-4H2,1H3,(H,16,17)(H,13,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid?
(2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid is sourced from PubChem (CID 1419787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).