N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide

C21H19FN2OS — CID 97007043

IUPACN-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide
SMILESCc1ccc2cc(C(=O)N[C@H]3CCSc4c(F)cccc43)c(C)nc2c1
InChIInChI=1S/C21H19FN2OS/c1-12-6-7-14-11-16(13(2)23-19(14)10-12)21(25)24-18-8-9-26-20-15(18)4-3-5-17(20)22/h3-7,10-11,18H,8-9H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyBLSYCYXZAJFKRX-SFHVURJKSA-N
MW366.46 g/mol
LogP4.96
Rot. Bonds2

About N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide

N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide (PubChem CID 97007043) has the molecular formula C21H19FN2OS and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide
PubChem CID97007043
Molecular FormulaC21H19FN2OS
Molecular Weight366.46 g/mol
Exact Mass366.12
IUPAC NameN-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide
SMILESCc1ccc2cc(C(=O)N[C@H]3CCSc4c(F)cccc43)c(C)nc2c1
InChIInChI=1S/C21H19FN2OS/c1-12-6-7-14-11-16(13(2)23-19(14)10-12)21(25)24-18-8-9-26-20-15(18)4-3-5-17(20)22/h3-7,10-11,18H,8-9H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyBLSYCYXZAJFKRX-SFHVURJKSA-N
XLogP4.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55447668
5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide
CID 102557076
1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 71893582
4-(diethylamino)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25393472
N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 25402088
4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide
CID 25402071
4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26006701
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylsulfamoyl)benzamide
CID 55462599
N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide
CID 25401649
4-(dimethylsulfamoyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26007631

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide?
The IUPAC name of N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide (CID 97007043) is N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide.
What is the SMILES notation for N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide?
The canonical SMILES for N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide is Cc1ccc2cc(C(=O)N[C@H]3CCSc4c(F)cccc43)c(C)nc2c1.
What is the InChIKey of N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide?
The InChIKey is BLSYCYXZAJFKRX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19FN2OS/c1-12-6-7-14-11-16(13(2)23-19(14)10-12)21(25)24-18-8-9-26-20-15(18)4-3-5-17(20)22/h3-7,10-11,18H,8-9H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide?
N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide is sourced from PubChem (CID 97007043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).