7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid

C16H18N4O5S — CID 15382782

IUPAC7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCN1CCN(c2sc3c(c2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C16H18N4O5S/c1-17-4-6-18(7-5-17)15-12(20(24)25)11-13(21)10(16(22)23)8-19(9-2-3-9)14(11)26-15/h8-9H,2-7H2,1H3,(H,22,23)
InChIKeyDRQSYMYFCFBOKI-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.76
Rot. Bonds4

About 7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid

7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 15382782) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID15382782
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCN1CCN(c2sc3c(c2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C16H18N4O5S/c1-17-4-6-18(7-5-17)15-12(20(24)25)11-13(21)10(16(22)23)8-19(9-2-3-9)14(11)26-15/h8-9H,2-7H2,1H3,(H,22,23)
InChIKeyDRQSYMYFCFBOKI-UHFFFAOYSA-N
XLogP1.76
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid with MolForge

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Related Compounds

1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid
CID 23364523
1-cyclopropyl-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 11794531
1-cyclopropyl-5,6-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14880213
1-cyclopropyl-6,8-difluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14651171
1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid
CID 86732834
1-cyclopropyl-5-nitro-4-oxoquinoline-3-carboxylic acid
CID 70458154
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13471156
1-cyclopropyl-5-(dimethylamino)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14006871
5-amino-1-cyclopropyl-8-fluoro-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142629253
8-chloro-1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14651176
1-cyclopropyl-6,8-difluoro-5-hydrazinyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15378545
3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid
CID 67008977

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid (CID 15382782) is 7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid is CN1CCN(c2sc3c(c2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is DRQSYMYFCFBOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-17-4-6-18(7-5-17)15-12(20(24)25)11-13(21)10(16(22)23)8-19(9-2-3-9)14(11)26-15/h8-9H,2-7H2,1H3,(H,22,23).
What are the key properties of 7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 15382782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).