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

C33H33N3O4S — CID 123802464

About 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

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 (PubChem CID 123802464) has the molecular formula C33H33N3O4S and a molecular weight of 567.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123802464
• Molecular Formula: C33H33N3O4S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.22
• IUPAC Name: 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
• SMILES: CC=C1C=CC(c2cc3c(cc2OC)OCc2c(C(=O)C4=CCCN(C(C)=O)CCC4)nn(-c4ccsc4)c2-3)=CC1
• InChI: InChI=1S/C33H33N3O4S/c1-4-22-9-11-23(12-10-22)26-17-27-30(18-29(26)39-3)40-19-28-31(34-36(32(27)28)25-13-16-41-20-25)33(38)24-7-5-14-35(21(2)37)15-6-8-24/h4,7,9,11-13,16-18,20H,5-6,8,10,14-15,19H2,1-3H3
• InChIKey: LYDQLTWCOHOYAT-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC=C1C=CC(c2cc3c(cc2OC)OCc2c(C(=O)C4=CCCN(C(C)=O)CCC4)nn(-c4ccsc4)c2-3)=CC1.

What is the InChIKey of 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?

The InChIKey is LYDQLTWCOHOYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4S/c1-4-22-9-11-23(12-10-22)26-17-27-30(18-29(26)39-3)40-19-28-31(34-36(32(27)28)25-13-16-41-20-25)33(38)24-7-5-14-35(21(2)37)15-6-8-24/h4,7,9,11-13,16-18,20H,5-6,8,10,14-15,19H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 567.71 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123802464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).