2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid

C15H13NO3S — CID 17429878

IUPAC2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid
SMILESO=C(O)CNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C15H13NO3S/c17-13(18)8-16-15(19)12-7-10-6-5-9-3-1-2-4-11(9)14(10)20-12/h1-4,7H,5-6,8H2,(H,16,19)(H,17,18)
InChIKeyDRPNWKNJMQJOPV-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.33
Rot. Bonds3

About 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid

2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid (PubChem CID 17429878) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid.

Molecular Properties

Compound Name2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid
PubChem CID17429878
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid
SMILESO=C(O)CNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C15H13NO3S/c17-13(18)8-16-15(19)12-7-10-6-5-9-3-1-2-4-11(9)14(10)20-12/h1-4,7H,5-6,8H2,(H,16,19)(H,17,18)
InChIKeyDRPNWKNJMQJOPV-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid?
The IUPAC name of 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid (CID 17429878) is 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid.
What is the SMILES notation for 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid?
The canonical SMILES for 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid is O=C(O)CNC(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid?
The InChIKey is DRPNWKNJMQJOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-13(18)8-16-15(19)12-7-10-6-5-9-3-1-2-4-11(9)14(10)20-12/h1-4,7H,5-6,8H2,(H,16,19)(H,17,18).
What are the key properties of 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid?
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid has a molecular weight of 287.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)acetic acid is sourced from PubChem (CID 17429878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).