2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide

C18H15ClN2OS2 — CID 19226463

IUPAC2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide
SMILESCC1CCc2c(C#N)c(NC(=O)c3ccccc3Cl)sc(=S)c2C1
InChIInChI=1S/C18H15ClN2OS2/c1-10-6-7-11-13(8-10)18(23)24-17(14(11)9-20)21-16(22)12-4-2-3-5-15(12)19/h2-5,10H,6-8H2,1H3,(H,21,22)
InChIKeyXHICYBLQBDSQOD-UHFFFAOYSA-N
MW374.92 g/mol
LogP5.38
Rot. Bonds2

About 2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide

2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide (PubChem CID 19226463) has the molecular formula C18H15ClN2OS2 and a molecular weight of 374.92 g/mol. Its IUPAC name is 2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide
PubChem CID19226463
Molecular FormulaC18H15ClN2OS2
Molecular Weight374.92 g/mol
Exact Mass374.03
IUPAC Name2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide
SMILESCC1CCc2c(C#N)c(NC(=O)c3ccccc3Cl)sc(=S)c2C1
InChIInChI=1S/C18H15ClN2OS2/c1-10-6-7-11-13(8-10)18(23)24-17(14(11)9-20)21-16(22)12-4-2-3-5-15(12)19/h2-5,10H,6-8H2,1H3,(H,21,22)
InChIKeyXHICYBLQBDSQOD-UHFFFAOYSA-N
XLogP5.38
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.92
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide
CID 19229019
2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7090544
(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 19227059
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 6951830
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
CID 7578441
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)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19228009
3-chloro-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 960928
2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
CID 19227818
2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
CID 19228760
(E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19229142

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide?
The IUPAC name of 2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide (CID 19226463) is 2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide?
The canonical SMILES for 2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide is CC1CCc2c(C#N)c(NC(=O)c3ccccc3Cl)sc(=S)c2C1.
What is the InChIKey of 2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide?
The InChIKey is XHICYBLQBDSQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2OS2/c1-10-6-7-11-13(8-10)18(23)24-17(14(11)9-20)21-16(22)12-4-2-3-5-15(12)19/h2-5,10H,6-8H2,1H3,(H,21,22).
What are the key properties of 2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide?
2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide has a molecular weight of 374.92 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide is sourced from PubChem (CID 19226463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).