(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

C20H17N3O5S — CID 9471813

IUPAC(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESN#Cc1ccccc1CSCCNC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C20H17N3O5S/c21-11-15-3-1-2-4-16(15)12-29-8-7-22-20(24)6-5-14-9-18-19(28-13-27-18)10-17(14)23(25)26/h1-6,9-10H,7-8,12-13H2,(H,22,24)/b6-5+
InChIKeyDTFKGOMBTBXFEH-AATRIKPKSA-N
MW411.44 g/mol
LogP3.26
Rot. Bonds8

About (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 9471813) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID9471813
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESN#Cc1ccccc1CSCCNC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C20H17N3O5S/c21-11-15-3-1-2-4-16(15)12-29-8-7-22-20(24)6-5-14-9-18-19(28-13-27-18)10-17(14)23(25)26/h1-6,9-10H,7-8,12-13H2,(H,22,24)/b6-5+
InChIKeyDTFKGOMBTBXFEH-AATRIKPKSA-N
XLogP3.26
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7571652
(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9209740
(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9034422
(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9269419
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 46819867
4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 9206851
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 9471813) is (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is N#Cc1ccccc1CSCCNC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is DTFKGOMBTBXFEH-AATRIKPKSA-N. The full InChI is InChI=1S/C20H17N3O5S/c21-11-15-3-1-2-4-16(15)12-29-8-7-22-20(24)6-5-14-9-18-19(28-13-27-18)10-17(14)23(25)26/h1-6,9-10H,7-8,12-13H2,(H,22,24)/b6-5+.
What are the key properties of (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 411.44 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 9471813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).