[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C37H29N3O5S — CID 21172102

IUPAC[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESN#Cc1cc2c(nc1SC1CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc5c(c4)Cc4ccccc4-5)cc3)C1=O)CCCCC2
InChIInChI=1S/C37H29N3O5S/c38-20-27-17-24-7-2-1-3-9-31(24)39-35(27)46-33-19-34(42)40(36(33)43)28-13-10-22(11-14-28)37(44)45-21-32(41)25-12-15-30-26(18-25)16-23-6-4-5-8-29(23)30/h4-6,8,10-15,17-18,33H,1-3,7,9,16,19,21H2
InChIKeyFUHOHRASMJPTDB-UHFFFAOYSA-N
MW627.72 g/mol
LogP6.26
Rot. Bonds7

About [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172102) has the molecular formula C37H29N3O5S and a molecular weight of 627.72 g/mol. Its IUPAC name is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21172102
Molecular FormulaC37H29N3O5S
Molecular Weight627.72 g/mol
Exact Mass627.18
IUPAC Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESN#Cc1cc2c(nc1SC1CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc5c(c4)Cc4ccccc4-5)cc3)C1=O)CCCCC2
InChIInChI=1S/C37H29N3O5S/c38-20-27-17-24-7-2-1-3-9-31(24)39-35(27)46-33-19-34(42)40(36(33)43)28-13-10-22(11-14-28)37(44)45-21-32(41)25-12-15-30-26(18-25)16-23-6-4-5-8-29(23)30/h4-6,8,10-15,17-18,33H,1-3,7,9,16,19,21H2
InChIKeyFUHOHRASMJPTDB-UHFFFAOYSA-N
XLogP6.26
TPSA117.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172102) is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is N#Cc1cc2c(nc1SC1CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc5c(c4)Cc4ccccc4-5)cc3)C1=O)CCCCC2.
What is the InChIKey of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is FUHOHRASMJPTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3O5S/c38-20-27-17-24-7-2-1-3-9-31(24)39-35(27)46-33-19-34(42)40(36(33)43)28-13-10-22(11-14-28)37(44)45-21-32(41)25-12-15-30-26(18-25)16-23-6-4-5-8-29(23)30/h4-6,8,10-15,17-18,33H,1-3,7,9,16,19,21H2.
What are the key properties of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 627.72 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).