(4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate

C24H18ClN3O4S — CID 19057083

IUPAC(4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate
SMILESN#Cc1cc2c(nc1Sc1cc([N+](=O)[O-])ccc1C(=O)Oc1ccc(Cl)cc1)CCCCC2
InChIInChI=1S/C24H18ClN3O4S/c25-17-6-9-19(10-7-17)32-24(29)20-11-8-18(28(30)31)13-22(20)33-23-16(14-26)12-15-4-2-1-3-5-21(15)27-23/h6-13H,1-5H2
InChIKeyMWXKWUKACFLTKF-UHFFFAOYSA-N
MW479.95 g/mol
LogP6.15
Rot. Bonds5

About (4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate

(4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate (PubChem CID 19057083) has the molecular formula C24H18ClN3O4S and a molecular weight of 479.95 g/mol. Its IUPAC name is (4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate
PubChem CID19057083
Molecular FormulaC24H18ClN3O4S
Molecular Weight479.95 g/mol
Exact Mass479.07
IUPAC Name(4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate
SMILESN#Cc1cc2c(nc1Sc1cc([N+](=O)[O-])ccc1C(=O)Oc1ccc(Cl)cc1)CCCCC2
InChIInChI=1S/C24H18ClN3O4S/c25-17-6-9-19(10-7-17)32-24(29)20-11-8-18(28(30)31)13-22(20)33-23-16(14-26)12-15-4-2-1-3-5-21(15)27-23/h6-13H,1-5H2
InChIKeyMWXKWUKACFLTKF-UHFFFAOYSA-N
XLogP6.15
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.95
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate?
The IUPAC name of (4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate (CID 19057083) is (4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate.
What is the SMILES notation for (4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate?
The canonical SMILES for (4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate is N#Cc1cc2c(nc1Sc1cc([N+](=O)[O-])ccc1C(=O)Oc1ccc(Cl)cc1)CCCCC2.
What is the InChIKey of (4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate?
The InChIKey is MWXKWUKACFLTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O4S/c25-17-6-9-19(10-7-17)32-24(29)20-11-8-18(28(30)31)13-22(20)33-23-16(14-26)12-15-4-2-1-3-5-21(15)27-23/h6-13H,1-5H2.
What are the key properties of (4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate?
(4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate has a molecular weight of 479.95 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-4-nitrobenzoate is sourced from PubChem (CID 19057083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).