(4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate

C22H25N3O4S — CID 22086028

IUPAC(4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC2C(C#N)c3ccccc3CS2(=O)=O)c(C)c1
InChIInChI=1S/C22H25N3O4S/c1-4-25(5-2)17-10-11-20(15(3)12-17)24-22(26)29-21-19(13-23)18-9-7-6-8-16(18)14-30(21,27)28/h6-12,19,21H,4-5,14H2,1-3H3,(H,24,26)
InChIKeyASTIETLMKSHVGK-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.95
Rot. Bonds5

About (4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate

(4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22086028) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name(4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22086028
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name(4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC2C(C#N)c3ccccc3CS2(=O)=O)c(C)c1
InChIInChI=1S/C22H25N3O4S/c1-4-25(5-2)17-10-11-20(15(3)12-17)24-22(26)29-21-19(13-23)18-9-7-6-8-16(18)14-30(21,27)28/h6-12,19,21H,4-5,14H2,1-3H3,(H,24,26)
InChIKeyASTIETLMKSHVGK-UHFFFAOYSA-N
XLogP3.95
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
(2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948519
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
N-[4-(diethylamino)-2-methylphenyl]-3-(2-methyl-2,3-dihydroindol-1-yl)propanamide
CID 109042618
N-[4-(diethylamino)-2-methylphenyl]-N'-ethyl-N'-phenyloxamide
CID 108518693
methyl 2-[[4-(diethylamino)-2-methylphenyl]carbamoyl]benzoate
CID 108785560
(E)-N-[4-(diethylamino)-2-methylphenyl]-3-phenylprop-2-enamide
CID 959463
methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate
CID 108987541
N-[4-(diethylamino)-2-methylphenyl]-N'-(2-ethylphenyl)propanediamide
CID 108953999
1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea
CID 108869059
2-(cyclopropylamino)-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 108992892
ethyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001689

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of (4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22086028) is (4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for (4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for (4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC2C(C#N)c3ccccc3CS2(=O)=O)c(C)c1.
What is the InChIKey of (4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is ASTIETLMKSHVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-25(5-2)17-10-11-20(15(3)12-17)24-22(26)29-21-19(13-23)18-9-7-6-8-16(18)14-30(21,27)28/h6-12,19,21H,4-5,14H2,1-3H3,(H,24,26).
What are the key properties of (4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
(4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 427.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22086028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).