(2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione

C18H21NO2S — CID 19349629

IUPAC(2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione
SMILESCN(C)/C=C(/C(=O)c1ccc2c(c1)CCCS2)C(=O)C1CC1
InChIInChI=1S/C18H21NO2S/c1-19(2)11-15(17(20)12-5-6-12)18(21)14-7-8-16-13(10-14)4-3-9-22-16/h7-8,10-12H,3-6,9H2,1-2H3/b15-11+
InChIKeyMOYKGZJDYZOUHK-RVDMUPIBSA-N
MW315.44 g/mol
LogP3.33
Rot. Bonds5

About (2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione

(2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione (PubChem CID 19349629) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione.

Molecular Properties

Compound Name(2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione
PubChem CID19349629
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione
SMILESCN(C)/C=C(/C(=O)c1ccc2c(c1)CCCS2)C(=O)C1CC1
InChIInChI=1S/C18H21NO2S/c1-19(2)11-15(17(20)12-5-6-12)18(21)14-7-8-16-13(10-14)4-3-9-22-16/h7-8,10-12H,3-6,9H2,1-2H3/b15-11+
InChIKeyMOYKGZJDYZOUHK-RVDMUPIBSA-N
XLogP3.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione?
The IUPAC name of (2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione (CID 19349629) is (2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione.
What is the SMILES notation for (2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione?
The canonical SMILES for (2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione is CN(C)/C=C(/C(=O)c1ccc2c(c1)CCCS2)C(=O)C1CC1.
What is the InChIKey of (2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione?
The InChIKey is MOYKGZJDYZOUHK-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-19(2)11-15(17(20)12-5-6-12)18(21)14-7-8-16-13(10-14)4-3-9-22-16/h7-8,10-12H,3-6,9H2,1-2H3/b15-11+.
What are the key properties of (2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione?
(2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione has a molecular weight of 315.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione is sourced from PubChem (CID 19349629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).