7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide

C18H17FN2O3S2 — CID 50928494

IUPAC7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide
SMILESO=C(NCCc1cccs1)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C18H17FN2O3S2/c19-12-5-6-14-16(11-12)26(23,24)17(15-4-1-9-21(14)15)18(22)20-8-7-13-3-2-10-25-13/h2-3,5-6,10-11H,1,4,7-9H2,(H,20,22)
InChIKeySGZGHCCIDQULFQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.85
Rot. Bonds4

About 7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide

7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide (PubChem CID 50928494) has the molecular formula C18H17FN2O3S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is 7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide.

Molecular Properties

Compound Name7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide
PubChem CID50928494
Molecular FormulaC18H17FN2O3S2
Molecular Weight392.48 g/mol
Exact Mass392.07
IUPAC Name7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide
SMILESO=C(NCCc1cccs1)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C18H17FN2O3S2/c19-12-5-6-14-16(11-12)26(23,24)17(15-4-1-9-21(14)15)18(22)20-8-7-13-3-2-10-25-13/h2-3,5-6,10-11H,1,4,7-9H2,(H,20,22)
InChIKeySGZGHCCIDQULFQ-UHFFFAOYSA-N
XLogP2.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide
CID 53171906
5-fluoro-2-hydroxy-N-(2-thiophen-2-ylethyl)benzamide
CID 79531846
3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029710
5-fluoro-N-(2-thiophen-2-ylethyl)-1H-indole-2-carboxamide
CID 46555986
N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 31365053
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate
CID 24501401
2,3-difluoro-N-(2-thiophen-2-ylethyl)benzamide
CID 62649314
N-[2-(2,5-difluorophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 110788173
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236
4-(2-oxoimidazolidin-1-yl)-N-(2-thiophen-2-ylethyl)benzamide
CID 51074825
3-amino-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 61090030
4-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 27770345

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide?
The IUPAC name of 7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide (CID 50928494) is 7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide.
What is the SMILES notation for 7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide?
The canonical SMILES for 7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide is O=C(NCCc1cccs1)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O.
What is the InChIKey of 7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide?
The InChIKey is SGZGHCCIDQULFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S2/c19-12-5-6-14-16(11-12)26(23,24)17(15-4-1-9-21(14)15)18(22)20-8-7-13-3-2-10-25-13/h2-3,5-6,10-11H,1,4,7-9H2,(H,20,22).
What are the key properties of 7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide?
7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide is sourced from PubChem (CID 50928494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).