[(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid

About [(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid

[(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid (PubChem CID 87640030) has the molecular formula C23H20ClN5O6S2 and a molecular weight of 562.03 g/mol. Its IUPAC name is [(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid.

Molecular Properties

Compound Name	[(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid
PubChem CID	87640030
Molecular Formula	C23H20ClN5O6S2
Molecular Weight	562.03 g/mol
Exact Mass	561.05
IUPAC Name	[(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid
SMILES	[H]/N=C1\OCCN1c1cccc(CN2Cc3c(N(CS(=O)(=O)O)C(=O)c4ccc(Cl)s4)ccnc3C2=O)c1
InChI	InChI=1S/C23H20ClN5O6S2/c24-19-5-4-18(36-19)21(30)29(13-37(32,33)34)17-6-7-26-20-16(17)12-27(22(20)31)11-14-2-1-3-15(10-14)28-8-9-35-23(28)25/h1-7,10,25H,8-9,11-13H2,(H,32,33,34)/b25-23-
InChIKey	ZXWSKOWJPVJBPO-BZZOAKBMSA-N
XLogP	3.22
TPSA	144.20 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.03
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid?

The IUPAC name of [(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid (CID 87640030) is [(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid.

What is the SMILES notation for [(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid?

The canonical SMILES for [(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid is [H]/N=C1\OCCN1c1cccc(CN2Cc3c(N(CS(=O)(=O)O)C(=O)c4ccc(Cl)s4)ccnc3C2=O)c1.

What is the InChIKey of [(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid?

The InChIKey is ZXWSKOWJPVJBPO-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H20ClN5O6S2/c24-19-5-4-18(36-19)21(30)29(13-37(32,33)34)17-6-7-26-20-16(17)12-27(22(20)31)11-14-2-1-3-15(10-14)28-8-9-35-23(28)25/h1-7,10,25H,8-9,11-13H2,(H,32,33,34)/b25-23-.

What are the key properties of [(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid?

[(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid has a molecular weight of 562.03 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid is sourced from PubChem (CID 87640030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).