(E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one

C22H25NOS — CID 59593506

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
SMILESCc1sc(C(=O)/C=C/c2ccc(N(C)C)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C22H25NOS/c1-13-19-16(12-17-20(19)22(17,2)3)21(25-13)18(24)11-8-14-6-9-15(10-7-14)23(4)5/h6-11,17,20H,12H2,1-5H3/b11-8+/t17-,20-/m1/s1
InChIKeyNECHHFQTNHUANT-JTMFDWDJSA-N
MW351.52 g/mol
LogP5.31
Rot. Bonds4

About (E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one (PubChem CID 59593506) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
PubChem CID59593506
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
SMILESCc1sc(C(=O)/C=C/c2ccc(N(C)C)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C22H25NOS/c1-13-19-16(12-17-20(19)22(17,2)3)21(25-13)18(24)11-8-14-6-9-15(10-7-14)23(4)5/h6-11,17,20H,12H2,1-5H3/b11-8+/t17-,20-/m1/s1
InChIKeyNECHHFQTNHUANT-JTMFDWDJSA-N
XLogP5.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one with MolForge

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Related Compounds

4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid
CID 67415507
3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
CID 90997513
(E)-3-(3-ethyl-4-hydroxy-5-methylphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
CID 59593555
(E)-3-(4-hydroxy-2-methoxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
CID 59593512
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one
CID 162352886
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
CID 52949906
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
(Z)-N-cycloheptyl-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 19167042
1-cyclohexyl-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54338045

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one (CID 59593506) is (E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one is Cc1sc(C(=O)/C=C/c2ccc(N(C)C)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one?
The InChIKey is NECHHFQTNHUANT-JTMFDWDJSA-N. The full InChI is InChI=1S/C22H25NOS/c1-13-19-16(12-17-20(19)22(17,2)3)21(25-13)18(24)11-8-14-6-9-15(10-7-14)23(4)5/h6-11,17,20H,12H2,1-5H3/b11-8+/t17-,20-/m1/s1.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one has a molecular weight of 351.52 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one is sourced from PubChem (CID 59593506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).