2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide

C33H25IN4O3S — CID 171977213

IUPAC2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)N/N=C\c1c(O)c(I)cc2oc3c(c12)CCCC3
InChIInChI=1S/C33H25IN4O3S/c34-26-16-29-31(22-13-7-8-14-28(22)41-29)25(32(26)40)18-36-38-30(39)19-42-33-24(17-35)23(20-9-3-1-4-10-20)15-27(37-33)21-11-5-2-6-12-21/h1-6,9-12,15-16,18,40H,7-8,13-14,19H2,(H,38,39)/b36-18-
InChIKeyRQKGHFFBPJILFY-VHFSBPNMSA-N
MW684.56 g/mol
LogP7.46
Rot. Bonds7

About 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide

2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide (PubChem CID 171977213) has the molecular formula C33H25IN4O3S and a molecular weight of 684.56 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide
PubChem CID171977213
Molecular FormulaC33H25IN4O3S
Molecular Weight684.56 g/mol
Exact Mass684.07
IUPAC Name2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)N/N=C\c1c(O)c(I)cc2oc3c(c12)CCCC3
InChIInChI=1S/C33H25IN4O3S/c34-26-16-29-31(22-13-7-8-14-28(22)41-29)25(32(26)40)18-36-38-30(39)19-42-33-24(17-35)23(20-9-3-1-4-10-20)15-27(37-33)21-11-5-2-6-12-21/h1-6,9-12,15-16,18,40H,7-8,13-14,19H2,(H,38,39)/b36-18-
InChIKeyRQKGHFFBPJILFY-VHFSBPNMSA-N
XLogP7.46
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.56
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide (CID 171977213) is 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)N/N=C\c1c(O)c(I)cc2oc3c(c12)CCCC3.
What is the InChIKey of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide?
The InChIKey is RQKGHFFBPJILFY-VHFSBPNMSA-N. The full InChI is InChI=1S/C33H25IN4O3S/c34-26-16-29-31(22-13-7-8-14-28(22)41-29)25(32(26)40)18-36-38-30(39)19-42-33-24(17-35)23(20-9-3-1-4-10-20)15-27(37-33)21-11-5-2-6-12-21/h1-6,9-12,15-16,18,40H,7-8,13-14,19H2,(H,38,39)/b36-18-.
What are the key properties of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide?
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide has a molecular weight of 684.56 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(Z)-(2-hydroxy-3-iodo-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 171977213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).