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

C14H15N3O2S — CID 661015

IUPAC(2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C14H15N3O2S/c18-14(19)9-4-2-6-17(9)12-11-8-3-1-5-10(8)20-13(11)16-7-15-12/h7,9H,1-6H2,(H,18,19)/t9-/m0/s1
InChIKeyVJNLSIXHWSRHDZ-VIFPVBQESA-N
MW289.36 g/mol
LogP2.23
Rot. Bonds2

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

(2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid (PubChem CID 661015) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is (2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
PubChem CID661015
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name(2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C14H15N3O2S/c18-14(19)9-4-2-6-17(9)12-11-8-3-1-5-10(8)20-13(11)16-7-15-12/h7,9H,1-6H2,(H,18,19)/t9-/m0/s1
InChIKeyVJNLSIXHWSRHDZ-VIFPVBQESA-N
XLogP2.23
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid (CID 661015) is (2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1ncnc2sc3c(c12)CCC3.
What is the InChIKey of (2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is VJNLSIXHWSRHDZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-14(19)9-4-2-6-17(9)12-11-8-3-1-5-10(8)20-13(11)16-7-15-12/h7,9H,1-6H2,(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 661015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).