methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate

C16H13FN2O4S2 — CID 167206649

IUPACmethyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NS(=O)(=O)c2c[nH]c(-c3ccccc3)c2)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/h2-9,18-19H,1H3
InChIKeyNTUDLVPCQMLEKX-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.47
Rot. Bonds5

About methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate

methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate (PubChem CID 167206649) has the molecular formula C16H13FN2O4S2 and a molecular weight of 380.42 g/mol. Its IUPAC name is methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate
PubChem CID167206649
Molecular FormulaC16H13FN2O4S2
Molecular Weight380.42 g/mol
Exact Mass380.03
IUPAC Namemethyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NS(=O)(=O)c2c[nH]c(-c3ccccc3)c2)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/h2-9,18-19H,1H3
InChIKeyNTUDLVPCQMLEKX-UHFFFAOYSA-N
XLogP3.47
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate (CID 167206649) is methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate is COC(=O)c1sc(NS(=O)(=O)c2c[nH]c(-c3ccccc3)c2)cc1F.
What is the InChIKey of methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate?
The InChIKey is NTUDLVPCQMLEKX-UHFFFAOYSA-N. 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/h2-9,18-19H,1H3.
What are the key properties of methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate?
methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate is sourced from PubChem (CID 167206649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).