tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate

C18H19ClN2O5S2 — CID 58054402

IUPACtert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate
SMILESCOc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C18H19ClN2O5S2/c1-18(2,3)26-17(22)21-12-6-5-7-13(25-4)16(12)11(20-21)10-28(23,24)15-9-8-14(19)27-15/h5-9H,10H2,1-4H3
InChIKeyGYNRRTFNJAVVPE-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate

tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate (PubChem CID 58054402) has the molecular formula C18H19ClN2O5S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate
PubChem CID58054402
Molecular FormulaC18H19ClN2O5S2
Molecular Weight442.95 g/mol
Exact Mass442.04
IUPAC Nametert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate
SMILESCOc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C18H19ClN2O5S2/c1-18(2,3)26-17(22)21-12-6-5-7-13(25-4)16(12)11(20-21)10-28(23,24)15-9-8-14(19)27-15/h5-9H,10H2,1-4H3
InChIKeyGYNRRTFNJAVVPE-UHFFFAOYSA-N
XLogP4.52
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate (CID 58054402) is tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate is COc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate?
The InChIKey is GYNRRTFNJAVVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S2/c1-18(2,3)26-17(22)21-12-6-5-7-13(25-4)16(12)11(20-21)10-28(23,24)15-9-8-14(19)27-15/h5-9H,10H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate?
tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate has a molecular weight of 442.95 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate is sourced from PubChem (CID 58054402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).