2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid

C18H17NO3S — CID 119194949

IUPAC2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc2c(s1)-c1ccccc1CC2)C1CC1
InChIInChI=1S/C18H17NO3S/c20-16(21)10-19(13-7-8-13)18(22)15-9-12-6-5-11-3-1-2-4-14(11)17(12)23-15/h1-4,9,13H,5-8,10H2,(H,20,21)
InChIKeyBWIIYLTZLFPGJF-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.20
Rot. Bonds4

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

2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid (PubChem CID 119194949) has the molecular formula C18H17NO3S and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid
PubChem CID119194949
Molecular FormulaC18H17NO3S
Molecular Weight327.40 g/mol
Exact Mass327.09
IUPAC Name2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc2c(s1)-c1ccccc1CC2)C1CC1
InChIInChI=1S/C18H17NO3S/c20-16(21)10-19(13-7-8-13)18(22)15-9-12-6-5-11-3-1-2-4-14(11)17(12)23-15/h1-4,9,13H,5-8,10H2,(H,20,21)
InChIKeyBWIIYLTZLFPGJF-UHFFFAOYSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid (CID 119194949) is 2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid is O=C(O)CN(C(=O)c1cc2c(s1)-c1ccccc1CC2)C1CC1.
What is the InChIKey of 2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid?
The InChIKey is BWIIYLTZLFPGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c20-16(21)10-19(13-7-8-13)18(22)15-9-12-6-5-11-3-1-2-4-14(11)17(12)23-15/h1-4,9,13H,5-8,10H2,(H,20,21).
What are the key properties of 2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid?
2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid has a molecular weight of 327.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 119194949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).