N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide

C22H18N2OS2 — CID 19229019

IUPACN-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide
SMILESCC1CCc2c(C#N)c(NC(=O)c3cccc4ccccc34)sc(=S)c2C1
InChIInChI=1S/C22H18N2OS2/c1-13-9-10-16-18(11-13)22(26)27-21(19(16)12-23)24-20(25)17-8-4-6-14-5-2-3-7-15(14)17/h2-8,13H,9-11H2,1H3,(H,24,25)
InChIKeyPDBUPQQLOBDXSQ-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.88
Rot. Bonds2

About N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide

N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide (PubChem CID 19229019) has the molecular formula C22H18N2OS2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide
PubChem CID19229019
Molecular FormulaC22H18N2OS2
Molecular Weight390.53 g/mol
Exact Mass390.09
IUPAC NameN-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide
SMILESCC1CCc2c(C#N)c(NC(=O)c3cccc4ccccc34)sc(=S)c2C1
InChIInChI=1S/C22H18N2OS2/c1-13-9-10-16-18(11-13)22(26)27-21(19(16)12-23)24-20(25)17-8-4-6-14-5-2-3-7-15(14)17/h2-8,13H,9-11H2,1H3,(H,24,25)
InChIKeyPDBUPQQLOBDXSQ-UHFFFAOYSA-N
XLogP5.88
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.88
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

2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide
CID 19226463
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
CID 3276760
2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7090544
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)naphthalene-1-carboxamide
CID 924830
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
CID 7578441
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide
CID 19228143
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2495934
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 6951830
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19228009
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 N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide?
The IUPAC name of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide (CID 19229019) is N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide.
What is the SMILES notation for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide?
The canonical SMILES for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide is CC1CCc2c(C#N)c(NC(=O)c3cccc4ccccc34)sc(=S)c2C1.
What is the InChIKey of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide?
The InChIKey is PDBUPQQLOBDXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS2/c1-13-9-10-16-18(11-13)22(26)27-21(19(16)12-23)24-20(25)17-8-4-6-14-5-2-3-7-15(14)17/h2-8,13H,9-11H2,1H3,(H,24,25).
What are the key properties of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide?
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide is sourced from PubChem (CID 19229019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).