2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid

C14H15N3O3S — CID 22333126

IUPAC2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid
SMILESNc1nc2sc3c(c2cc1C(=O)NCC(=O)O)CCCC3
InChIInChI=1S/C14H15N3O3S/c15-12-9(13(20)16-6-11(18)19)5-8-7-3-1-2-4-10(7)21-14(8)17-12/h5H,1-4,6H2,(H2,15,17)(H,16,20)(H,18,19)
InChIKeyZGXRICJSJSOBBZ-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.57
Rot. Bonds3

About 2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid

2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid (PubChem CID 22333126) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid
PubChem CID22333126
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid
SMILESNc1nc2sc3c(c2cc1C(=O)NCC(=O)O)CCCC3
InChIInChI=1S/C14H15N3O3S/c15-12-9(13(20)16-6-11(18)19)5-8-7-3-1-2-4-10(7)21-14(8)17-12/h5H,1-4,6H2,(H2,15,17)(H,16,20)(H,18,19)
InChIKeyZGXRICJSJSOBBZ-UHFFFAOYSA-N
XLogP1.57
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid (CID 22333126) is 2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid is Nc1nc2sc3c(c2cc1C(=O)NCC(=O)O)CCCC3.
What is the InChIKey of 2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid?
The InChIKey is ZGXRICJSJSOBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c15-12-9(13(20)16-6-11(18)19)5-8-7-3-1-2-4-10(7)21-14(8)17-12/h5H,1-4,6H2,(H2,15,17)(H,16,20)(H,18,19).
What are the key properties of 2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid?
2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid has a molecular weight of 305.36 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 22333126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).