(E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide

C22H25NOS — CID 170268189

IUPAC(E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide
SMILESCC1(C)CC(C)(C)c2cc(NC(=O)/C=C/c3ccccc3)ccc2S1
InChIInChI=1S/C22H25NOS/c1-21(2)15-22(3,4)25-19-12-11-17(14-18(19)21)23-20(24)13-10-16-8-6-5-7-9-16/h5-14H,15H2,1-4H3,(H,23,24)/b13-10+
InChIKeyFQGRYTSGCQAPQL-JLHYYAGUSA-N
MW351.52 g/mol
LogP5.89
Rot. Bonds3

About (E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide

(E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide (PubChem CID 170268189) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is (E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide
PubChem CID170268189
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC Name(E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide
SMILESCC1(C)CC(C)(C)c2cc(NC(=O)/C=C/c3ccccc3)ccc2S1
InChIInChI=1S/C22H25NOS/c1-21(2)15-22(3,4)25-19-12-11-17(14-18(19)21)23-20(24)13-10-16-8-6-5-7-9-16/h5-14H,15H2,1-4H3,(H,23,24)/b13-10+
InChIKeyFQGRYTSGCQAPQL-JLHYYAGUSA-N
XLogP5.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
(E)-N-(3-hydroxy-4-methylphenyl)-3-phenylprop-2-enamide
CID 837187
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
(E)-N-(4-chloro-3-methylphenyl)-3-phenylprop-2-enamide
CID 59569556
5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid
CID 138520821
N-(3-amino-4-methoxyphenyl)-3-phenylprop-2-enamide
CID 74572950
(E)-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 874970
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
(E)-N-(1-benzothiophen-5-yl)-3-phenylprop-2-enamide
CID 2423036
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenylprop-2-enamide
CID 713159

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide (CID 170268189) is (E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide is CC1(C)CC(C)(C)c2cc(NC(=O)/C=C/c3ccccc3)ccc2S1.
What is the InChIKey of (E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide?
The InChIKey is FQGRYTSGCQAPQL-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H25NOS/c1-21(2)15-22(3,4)25-19-12-11-17(14-18(19)21)23-20(24)13-10-16-8-6-5-7-9-16/h5-14H,15H2,1-4H3,(H,23,24)/b13-10+.
What are the key properties of (E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide?
(E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide has a molecular weight of 351.52 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide is sourced from PubChem (CID 170268189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).