(7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate

C21H21NO7S2 — CID 55425698

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
SMILESCOc1ccc2c(COC(=O)C3CCCN(S(=O)(=O)c4cccs4)C3)cc(=O)oc2c1
InChIInChI=1S/C21H21NO7S2/c1-27-16-6-7-17-15(10-19(23)29-18(17)11-16)13-28-21(24)14-4-2-8-22(12-14)31(25,26)20-5-3-9-30-20/h3,5-7,9-11,14H,2,4,8,12-13H2,1H3
InChIKeyDQWLGWCQMYYNNA-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.01
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate

(7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate (PubChem CID 55425698) has the molecular formula C21H21NO7S2 and a molecular weight of 463.53 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
PubChem CID55425698
Molecular FormulaC21H21NO7S2
Molecular Weight463.53 g/mol
Exact Mass463.08
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
SMILESCOc1ccc2c(COC(=O)C3CCCN(S(=O)(=O)c4cccs4)C3)cc(=O)oc2c1
InChIInChI=1S/C21H21NO7S2/c1-27-16-6-7-17-15(10-19(23)29-18(17)11-16)13-28-21(24)14-4-2-8-22(12-14)31(25,26)20-5-3-9-30-20/h3,5-7,9-11,14H,2,4,8,12-13H2,1H3
InChIKeyDQWLGWCQMYYNNA-UHFFFAOYSA-N
XLogP3.01
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 2495784
(7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 42938923
(3R)-N-[3-(4-methoxyphenyl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 38011691
1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 43013494
(4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425432
(3S)-N-(4-methoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51427170
(3R)-N-[2-(3-methoxyphenoxy)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94111152
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55563474
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425866
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425937

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate (CID 55425698) is (7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate is COc1ccc2c(COC(=O)C3CCCN(S(=O)(=O)c4cccs4)C3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The InChIKey is DQWLGWCQMYYNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7S2/c1-27-16-6-7-17-15(10-19(23)29-18(17)11-16)13-28-21(24)14-4-2-8-22(12-14)31(25,26)20-5-3-9-30-20/h3,5-7,9-11,14H,2,4,8,12-13H2,1H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55425698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).