ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate

C28H31N3O5S — CID 87057058

IUPACethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nn(-c3ccsc3)c3c2COc2cc(OC)c(C=C(C)C)cc2-3)CC1
InChIInChI=1S/C28H31N3O5S/c1-5-35-28(33)18-6-9-30(10-7-18)27(32)25-22-15-36-24-14-23(34-4)19(12-17(2)3)13-21(24)26(22)31(29-25)20-8-11-37-16-20/h8,11-14,16,18H,5-7,9-10,15H2,1-4H3
InChIKeyHFEHXWUCHUSWPS-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.34
Rot. Bonds6

About ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate (PubChem CID 87057058) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate
PubChem CID87057058
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Nameethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nn(-c3ccsc3)c3c2COc2cc(OC)c(C=C(C)C)cc2-3)CC1
InChIInChI=1S/C28H31N3O5S/c1-5-35-28(33)18-6-9-30(10-7-18)27(32)25-22-15-36-24-14-23(34-4)19(12-17(2)3)13-21(24)26(22)31(29-25)20-8-11-37-16-20/h8,11-14,16,18H,5-7,9-10,15H2,1-4H3
InChIKeyHFEHXWUCHUSWPS-UHFFFAOYSA-N
XLogP5.34
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]pentan-1-one
CID 155263454
3-ethyl-7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole
CID 142730350
7-methoxy-8-(2-methylprop-1-enyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-thiophen-3-yl-N-(trideuteriomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121368642
(4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 155263651
8-(3-amino-3-oxoprop-1-ynyl)-N-ethyl-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 130404245
[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 155263453
CID 174012635
CID 174012635
[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 118615584
4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one
CID 174012637
N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 140808239
[2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 118615575
N-tert-butyl-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056434

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate (CID 87057058) is ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2nn(-c3ccsc3)c3c2COc2cc(OC)c(C=C(C)C)cc2-3)CC1.
What is the InChIKey of ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is HFEHXWUCHUSWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-5-35-28(33)18-6-9-30(10-7-18)27(32)25-22-15-36-24-14-23(34-4)19(12-17(2)3)13-21(24)26(22)31(29-25)20-8-11-37-16-20/h8,11-14,16,18H,5-7,9-10,15H2,1-4H3.
What are the key properties of ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 87057058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).