4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid

C16H13N3O4S — CID 54095050

IUPAC4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid
SMILESCOC(=O)Nc1cn2cc(Sc3ccc(C(=O)O)cc3)ccc2n1
InChIInChI=1S/C16H13N3O4S/c1-23-16(22)18-13-9-19-8-12(6-7-14(19)17-13)24-11-4-2-10(3-5-11)15(20)21/h2-9H,1H3,(H,18,22)(H,20,21)
InChIKeyMWNUDZGCZDPQGG-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.36
Rot. Bonds4

About 4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid

4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid (PubChem CID 54095050) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid
PubChem CID54095050
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid
SMILESCOC(=O)Nc1cn2cc(Sc3ccc(C(=O)O)cc3)ccc2n1
InChIInChI=1S/C16H13N3O4S/c1-23-16(22)18-13-9-19-8-12(6-7-14(19)17-13)24-11-4-2-10(3-5-11)15(20)21/h2-9H,1H3,(H,18,22)(H,20,21)
InChIKeyMWNUDZGCZDPQGG-UHFFFAOYSA-N
XLogP3.36
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid?
The IUPAC name of 4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid (CID 54095050) is 4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid?
The canonical SMILES for 4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid is COC(=O)Nc1cn2cc(Sc3ccc(C(=O)O)cc3)ccc2n1.
What is the InChIKey of 4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid?
The InChIKey is MWNUDZGCZDPQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-23-16(22)18-13-9-19-8-12(6-7-14(19)17-13)24-11-4-2-10(3-5-11)15(20)21/h2-9H,1H3,(H,18,22)(H,20,21).
What are the key properties of 4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid?
4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid has a molecular weight of 343.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methoxycarbonylamino)imidazo[1,2-a]pyridin-6-yl]sulfanylbenzoic acid is sourced from PubChem (CID 54095050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).