4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole

C16H12FN2O4S2- — CID 175537177

IUPAC4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole
SMILESCOC(=O)c1sc(N(c2c[nH]c(-c3ccccc3)c2)S(=O)[O-])cc1F
InChIInChI=1S/C16H13FN2O4S2/c1-23-16(20)15-12(17)8-14(24-15)19(25(21)22)11-7-13(18-9-11)10-5-3-2-4-6-10/h2-9,18H,1H3,(H,21,22)/p-1
InChIKeyACMJWXBJSBGNIQ-UHFFFAOYSA-M
MW379.41 g/mol
LogP3.60
Rot. Bonds5

About 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole

4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole (PubChem CID 175537177) has the molecular formula C16H12FN2O4S2- and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole.

Molecular Properties

Compound Name4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole
PubChem CID175537177
Molecular FormulaC16H12FN2O4S2-
Molecular Weight379.41 g/mol
Exact Mass379.02
IUPAC Name4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole
SMILESCOC(=O)c1sc(N(c2c[nH]c(-c3ccccc3)c2)S(=O)[O-])cc1F
InChIInChI=1S/C16H13FN2O4S2/c1-23-16(20)15-12(17)8-14(24-15)19(25(21)22)11-7-13(18-9-11)10-5-3-2-4-6-10/h2-9,18H,1H3,(H,21,22)/p-1
InChIKeyACMJWXBJSBGNIQ-UHFFFAOYSA-M
XLogP3.60
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole?
The IUPAC name of 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole (CID 175537177) is 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole.
What is the SMILES notation for 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole?
The canonical SMILES for 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole is COC(=O)c1sc(N(c2c[nH]c(-c3ccccc3)c2)S(=O)[O-])cc1F.
What is the InChIKey of 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole?
The InChIKey is ACMJWXBJSBGNIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13FN2O4S2/c1-23-16(20)15-12(17)8-14(24-15)19(25(21)22)11-7-13(18-9-11)10-5-3-2-4-6-10/h2-9,18H,1H3,(H,21,22)/p-1.
What are the key properties of 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole?
4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole has a molecular weight of 379.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole is sourced from PubChem (CID 175537177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).