[[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate

C26H26N4O2S — CID 141475594

IUPAC[[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate
SMILESCC(=O)ON=C(CCC1CCCC1)c1cc2c(cc1Sc1ncccn1)[nH]c1ccccc12
InChIInChI=1S/C26H26N4O2S/c1-17(31)32-30-23(12-11-18-7-2-3-8-18)21-15-20-19-9-4-5-10-22(19)29-24(20)16-25(21)33-26-27-13-6-14-28-26/h4-6,9-10,13-16,18,29H,2-3,7-8,11-12H2,1H3
InChIKeyZOBYFRDTEDYFNJ-UHFFFAOYSA-N
MW458.59 g/mol
LogP6.50
Rot. Bonds7

About [[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate

[[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate (PubChem CID 141475594) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is [[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate.

Molecular Properties

Compound Name[[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate
PubChem CID141475594
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name[[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate
SMILESCC(=O)ON=C(CCC1CCCC1)c1cc2c(cc1Sc1ncccn1)[nH]c1ccccc12
InChIInChI=1S/C26H26N4O2S/c1-17(31)32-30-23(12-11-18-7-2-3-8-18)21-15-20-19-9-4-5-10-22(19)29-24(20)16-25(21)33-26-27-13-6-14-28-26/h4-6,9-10,13-16,18,29H,2-3,7-8,11-12H2,1H3
InChIKeyZOBYFRDTEDYFNJ-UHFFFAOYSA-N
XLogP6.50
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate?
The IUPAC name of [[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate (CID 141475594) is [[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate.
What is the SMILES notation for [[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate?
The canonical SMILES for [[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate is CC(=O)ON=C(CCC1CCCC1)c1cc2c(cc1Sc1ncccn1)[nH]c1ccccc12.
What is the InChIKey of [[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate?
The InChIKey is ZOBYFRDTEDYFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-17(31)32-30-23(12-11-18-7-2-3-8-18)21-15-20-19-9-4-5-10-22(19)29-24(20)16-25(21)33-26-27-13-6-14-28-26/h4-6,9-10,13-16,18,29H,2-3,7-8,11-12H2,1H3.
What are the key properties of [[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate?
[[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate has a molecular weight of 458.59 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-cyclopentyl-1-(2-pyrimidin-2-ylsulfanyl-9H-carbazol-3-yl)propylidene]amino] acetate is sourced from PubChem (CID 141475594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).