1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione

C33H36FN3O4S — CID 145021947

IUPAC1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione
SMILESCC.CN(C)Cc1ccccc1C(=O)CCC(=O)c1cccs1.O=C(CCC(=O)c1ncccc1F)c1ccccn1
InChIInChI=1S/C17H19NO2S.C14H11FN2O2.C2H6/c1-18(2)12-13-6-3-4-7-14(13)15(19)9-10-16(20)17-8-5-11-21-17;15-10-4-3-9-17-14(10)13(19)7-6-12(18)11-5-1-2-8-16-11;1-2/h3-8,11H,9-10,12H2,1-2H3;1-5,8-9H,6-7H2;1-2H3
InChIKeyYGHCMJCGMRDMNC-UHFFFAOYSA-N
MW589.73 g/mol
LogP7.14
Rot. Bonds12

About 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione

1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione (PubChem CID 145021947) has the molecular formula C33H36FN3O4S and a molecular weight of 589.73 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione
PubChem CID145021947
Molecular FormulaC33H36FN3O4S
Molecular Weight589.73 g/mol
Exact Mass589.24
IUPAC Name1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione
SMILESCC.CN(C)Cc1ccccc1C(=O)CCC(=O)c1cccs1.O=C(CCC(=O)c1ncccc1F)c1ccccn1
InChIInChI=1S/C17H19NO2S.C14H11FN2O2.C2H6/c1-18(2)12-13-6-3-4-7-14(13)15(19)9-10-16(20)17-8-5-11-21-17;15-10-4-3-9-17-14(10)13(19)7-6-12(18)11-5-1-2-8-16-11;1-2/h3-8,11H,9-10,12H2,1-2H3;1-5,8-9H,6-7H2;1-2H3
InChIKeyYGHCMJCGMRDMNC-UHFFFAOYSA-N
XLogP7.14
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-(2-fluorophenyl)-4-pyridin-2-ylbutane-1,4-dione
CID 90354643
1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione
CID 123532304
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 55397454
copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate
CID 139055886
(3-ethyl-2-pyridinyl)-thiophen-2-ylmethanone
CID 82730250
N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 78781706
4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-4-thiophen-2-ylbutanamide
CID 25355039
N-[(2-chlorophenyl)methyl]-N-methyl-4-oxo-4-thiophen-2-ylbutanamide
CID 78768555
3-amino-1-pyridin-2-ylpropan-1-one
CID 45079500
N-[2-(thiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide
CID 108542652
2-(2-pyridin-2-ylphenyl)-1-thiophen-2-ylethanone
CID 151487263
N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine
CID 138480551

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione?
The IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione (CID 145021947) is 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione is CC.CN(C)Cc1ccccc1C(=O)CCC(=O)c1cccs1.O=C(CCC(=O)c1ncccc1F)c1ccccn1.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione?
The InChIKey is YGHCMJCGMRDMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S.C14H11FN2O2.C2H6/c1-18(2)12-13-6-3-4-7-14(13)15(19)9-10-16(20)17-8-5-11-21-17;15-10-4-3-9-17-14(10)13(19)7-6-12(18)11-5-1-2-8-16-11;1-2/h3-8,11H,9-10,12H2,1-2H3;1-5,8-9H,6-7H2;1-2H3.
What are the key properties of 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione?
1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione has a molecular weight of 589.73 g/mol, XLogP of 7.14, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione is sourced from PubChem (CID 145021947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).