(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide

C20H16Cl2N2OS2 — CID 19227059

IUPAC(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC1CCc2c(C#N)c(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)sc(=S)c2C1
InChIInChI=1S/C20H16Cl2N2OS2/c1-11-2-5-13-14(8-11)20(26)27-19(15(13)10-23)24-18(25)7-4-12-3-6-16(21)17(22)9-12/h3-4,6-7,9,11H,2,5,8H2,1H3,(H,24,25)/b7-4+
InChIKeyYUBREYZZAZLOEZ-QPJJXVBHSA-N
MW435.40 g/mol
LogP6.43
Rot. Bonds3

About (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide

(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 19227059) has the molecular formula C20H16Cl2N2OS2 and a molecular weight of 435.40 g/mol. Its IUPAC name is (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID19227059
Molecular FormulaC20H16Cl2N2OS2
Molecular Weight435.40 g/mol
Exact Mass434.01
IUPAC Name(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC1CCc2c(C#N)c(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)sc(=S)c2C1
InChIInChI=1S/C20H16Cl2N2OS2/c1-11-2-5-13-14(8-11)20(26)27-19(15(13)10-23)24-18(25)7-4-12-3-6-16(21)17(22)9-12/h3-4,6-7,9,11H,2,5,8H2,1H3,(H,24,25)/b7-4+
InChIKeyYUBREYZZAZLOEZ-QPJJXVBHSA-N
XLogP6.43
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_A(5)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 19227113
2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide
CID 19226463
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4569283
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 3334953
(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7092285
(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 40836862
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide
CID 19229019
(E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26019511
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide
CID 51571114
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide
CID 19228143
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 19229314
2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
CID 19227818

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide (CID 19227059) is (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide is CC1CCc2c(C#N)c(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)sc(=S)c2C1.
What is the InChIKey of (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is YUBREYZZAZLOEZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H16Cl2N2OS2/c1-11-2-5-13-14(8-11)20(26)27-19(15(13)10-23)24-18(25)7-4-12-3-6-16(21)17(22)9-12/h3-4,6-7,9,11H,2,5,8H2,1H3,(H,24,25)/b7-4+.
What are the key properties of (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 435.40 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 19227059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).