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

C21H22FNO2S — CID 24516451

IUPAC4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NC2CCSc3ccc(F)cc32)cc1C
InChIInChI=1S/C21H22FNO2S/c1-13-3-4-15(11-14(13)2)19(24)6-8-21(25)23-18-9-10-26-20-7-5-16(22)12-17(18)20/h3-5,7,11-12,18H,6,8-10H2,1-2H3,(H,23,25)
InChIKeyWGNXYVRFESQONS-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.76
Rot. Bonds5

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

4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide (PubChem CID 24516451) has the molecular formula C21H22FNO2S and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
PubChem CID24516451
Molecular FormulaC21H22FNO2S
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Name4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NC2CCSc3ccc(F)cc32)cc1C
InChIInChI=1S/C21H22FNO2S/c1-13-3-4-15(11-14(13)2)19(24)6-8-21(25)23-18-9-10-26-20-7-5-16(22)12-17(18)20/h3-5,7,11-12,18H,6,8-10H2,1-2H3,(H,23,25)
InChIKeyWGNXYVRFESQONS-UHFFFAOYSA-N
XLogP4.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
CID 55440802
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)-2-(2-methylphenyl)acetamide
CID 51247447
4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 55433318
N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17417612
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
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 55536683
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
4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide (CID 24516451) is 4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NC2CCSc3ccc(F)cc32)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide?
The InChIKey is WGNXYVRFESQONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2S/c1-13-3-4-15(11-14(13)2)19(24)6-8-21(25)23-18-9-10-26-20-7-5-16(22)12-17(18)20/h3-5,7,11-12,18H,6,8-10H2,1-2H3,(H,23,25).
What are the key properties of 4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide?
4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide has a molecular weight of 371.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide is sourced from PubChem (CID 24516451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).