N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide

C28H22N2O3S2 — CID 118984777

IUPACN-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide
SMILESCOc1cccc(SC(Sc2cccc(OC)c2)=C(C#N)NC(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C28H22N2O3S2/c1-32-20-10-6-12-22(16-20)34-28(35-23-13-7-11-21(17-23)33-2)26(18-29)30-27(31)25-15-5-9-19-8-3-4-14-24(19)25/h3-17H,1-2H3,(H,30,31)
InChIKeyWUNDEXXNEJENSK-UHFFFAOYSA-N
MW498.63 g/mol
LogP6.86
Rot. Bonds8

About N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide

N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide (PubChem CID 118984777) has the molecular formula C28H22N2O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide
PubChem CID118984777
Molecular FormulaC28H22N2O3S2
Molecular Weight498.63 g/mol
Exact Mass498.11
IUPAC NameN-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide
SMILESCOc1cccc(SC(Sc2cccc(OC)c2)=C(C#N)NC(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C28H22N2O3S2/c1-32-20-10-6-12-22(16-20)34-28(35-23-13-7-11-21(17-23)33-2)26(18-29)30-27(31)25-15-5-9-19-8-3-4-14-24(19)25/h3-17H,1-2H3,(H,30,31)
InChIKeyWUNDEXXNEJENSK-UHFFFAOYSA-N
XLogP6.86
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-2-naphthalen-1-ylethane-1,2-dione
CID 56956967
N-[(E)-but-2-en-2-yl]-2-[(3-methoxyphenyl)sulfanylamino]benzamide;ethane
CID 145316912
S-(3-methoxyphenyl) N,N-diethylcarbamothioate
CID 10847603
methyl (Z)-3-(4-methoxyphenyl)-2-(naphthalene-1-carbonylamino)prop-2-enoate
CID 2178690
2-hydroxy-4-methoxy-N-[(Z)-1-naphthalen-1-ylethylideneamino]benzamide
CID 126397741
N-[1-(3-methoxybenzoyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 108554007
N-[2-(4-methoxyphenyl)ethyl]naphthalene-1-carboxamide
CID 2231008
2-[(3-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 63580788
(2,5-dimethoxyphenyl)-naphthalen-1-ylmethanone
CID 146006285
2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 55134556
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
methyl 2-(naphthalene-1-carbonylamino)acetate
CID 19789843

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide?
The IUPAC name of N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide (CID 118984777) is N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide is COc1cccc(SC(Sc2cccc(OC)c2)=C(C#N)NC(=O)c2cccc3ccccc23)c1.
What is the InChIKey of N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide?
The InChIKey is WUNDEXXNEJENSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3S2/c1-32-20-10-6-12-22(16-20)34-28(35-23-13-7-11-21(17-23)33-2)26(18-29)30-27(31)25-15-5-9-19-8-3-4-14-24(19)25/h3-17H,1-2H3,(H,30,31).
What are the key properties of N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide?
N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2,2-bis[(3-methoxyphenyl)sulfanyl]ethenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 118984777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).