4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide

C19H20FNO2S2 — CID 55440802

IUPAC4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NC2CCSc3ccc(F)cc32)c(C)s1
InChIInChI=1S/C19H20FNO2S2/c1-11-9-14(12(2)25-11)17(22)4-6-19(23)21-16-7-8-24-18-5-3-13(20)10-15(16)18/h3,5,9-10,16H,4,6-8H2,1-2H3,(H,21,23)
InChIKeyIMGUZBJDLQVGLP-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.82
Rot. Bonds5

About 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide

4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide (PubChem CID 55440802) has the molecular formula C19H20FNO2S2 and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
PubChem CID55440802
Molecular FormulaC19H20FNO2S2
Molecular Weight377.51 g/mol
Exact Mass377.09
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NC2CCSc3ccc(F)cc32)c(C)s1
InChIInChI=1S/C19H20FNO2S2/c1-11-9-14(12(2)25-11)17(22)4-6-19(23)21-16-7-8-24-18-5-3-13(20)10-15(16)18/h3,5,9-10,16H,4,6-8H2,1-2H3,(H,21,23)
InChIKeyIMGUZBJDLQVGLP-UHFFFAOYSA-N
XLogP4.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide with MolForge

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Related Compounds

4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
CID 24516451
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide
CID 54924628
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 56684412
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 51247447
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
3-(4-chlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 51886155
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-hydroxyphenyl)acetamide
CID 78820326
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride
CID 119695826

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide (CID 55440802) is 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)NC2CCSc3ccc(F)cc32)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide?
The InChIKey is IMGUZBJDLQVGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2S2/c1-11-9-14(12(2)25-11)17(22)4-6-19(23)21-16-7-8-24-18-5-3-13(20)10-15(16)18/h3,5,9-10,16H,4,6-8H2,1-2H3,(H,21,23).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide?
4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide has a molecular weight of 377.51 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide is sourced from PubChem (CID 55440802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).