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

C31H37N3O4S — CID 155263454

IUPAC1-[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
SMILESCCCCC(=O)C1CCCN(C(=O)c2nn(-c3ccsc3)c3c2COc2cc(OC)c(C=C(C)C)cc2-3)CC1
InChIInChI=1S/C31H37N3O4S/c1-5-6-9-26(35)21-8-7-12-33(13-10-21)31(36)29-25-18-38-28-17-27(37-4)22(15-20(2)3)16-24(28)30(25)34(32-29)23-11-14-39-19-23/h11,14-17,19,21H,5-10,12-13,18H2,1-4H3
InChIKeyIGINFXWLBYSTJB-UHFFFAOYSA-N
MW547.72 g/mol
LogP6.93
Rot. Bonds8

About 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

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 (PubChem CID 155263454) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155263454
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Name1-[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
SMILESCCCCC(=O)C1CCCN(C(=O)c2nn(-c3ccsc3)c3c2COc2cc(OC)c(C=C(C)C)cc2-3)CC1
InChIInChI=1S/C31H37N3O4S/c1-5-6-9-26(35)21-8-7-12-33(13-10-21)31(36)29-25-18-38-28-17-27(37-4)22(15-20(2)3)16-24(28)30(25)34(32-29)23-11-14-39-19-23/h11,14-17,19,21H,5-10,12-13,18H2,1-4H3
InChIKeyIGINFXWLBYSTJB-UHFFFAOYSA-N
XLogP6.93
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-(2-aminoethyl)-7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 144766983
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-methyl-1-(trideuteriomethoxy)propan-2-yl]-1-thiophen-3-yl-N-(trideuteriomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121368646
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
(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanol
CID 123173141
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
[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
1-[5-[8-(4-ethylidenecyclohexa-1,5-dien-1-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone
CID 123802464

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(=O)C1CCCN(C(=O)c2nn(-c3ccsc3)c3c2COc2cc(OC)c(C=C(C)C)cc2-3)CC1.
What is the InChIKey of 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?
The InChIKey is IGINFXWLBYSTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-5-6-9-26(35)21-8-7-12-33(13-10-21)31(36)29-25-18-38-28-17-27(37-4)22(15-20(2)3)16-24(28)30(25)34(32-29)23-11-14-39-19-23/h11,14-17,19,21H,5-10,12-13,18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 547.72 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155263454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).