[(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid

C15H10ClFN2O4S2 — CID 90776216

IUPAC[(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid
SMILESNC(=O)n1c(O)c(C(OC(=O)S)c2cccs2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C15H10ClFN2O4S2/c16-7-5-9-6(4-8(7)17)11(13(20)19(9)14(18)21)12(23-15(22)24)10-2-1-3-25-10/h1-5,12,20H,(H2,18,21)(H,22,24)
InChIKeyZTRUASLAEKLOMC-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.28
Rot. Bonds3

About [(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid

[(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid (PubChem CID 90776216) has the molecular formula C15H10ClFN2O4S2 and a molecular weight of 400.84 g/mol. Its IUPAC name is [(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid.

Molecular Properties

Compound Name[(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid
PubChem CID90776216
Molecular FormulaC15H10ClFN2O4S2
Molecular Weight400.84 g/mol
Exact Mass399.98
IUPAC Name[(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid
SMILESNC(=O)n1c(O)c(C(OC(=O)S)c2cccs2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C15H10ClFN2O4S2/c16-7-5-9-6(4-8(7)17)11(13(20)19(9)14(18)21)12(23-15(22)24)10-2-1-3-25-10/h1-5,12,20H,(H2,18,21)(H,22,24)
InChIKeyZTRUASLAEKLOMC-UHFFFAOYSA-N
XLogP4.28
TPSA94.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid?
The IUPAC name of [(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid (CID 90776216) is [(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid.
What is the SMILES notation for [(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid?
The canonical SMILES for [(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid is NC(=O)n1c(O)c(C(OC(=O)S)c2cccs2)c2cc(F)c(Cl)cc21.
What is the InChIKey of [(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid?
The InChIKey is ZTRUASLAEKLOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O4S2/c16-7-5-9-6(4-8(7)17)11(13(20)19(9)14(18)21)12(23-15(22)24)10-2-1-3-25-10/h1-5,12,20H,(H2,18,21)(H,22,24).
What are the key properties of [(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid?
[(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid has a molecular weight of 400.84 g/mol, XLogP of 4.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-carbamoyl-6-chloro-5-fluoro-2-hydroxyindol-3-yl)-thiophen-2-ylmethoxy]methanethioic S-acid is sourced from PubChem (CID 90776216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).