3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid

C16H14FNO2S — CID 43728124

IUPAC3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC2CCSc3ccccc32)c1
InChIInChI=1S/C16H14FNO2S/c17-12-6-5-10(16(19)20)9-14(12)18-13-7-8-21-15-4-2-1-3-11(13)15/h1-6,9,13,18H,7-8H2,(H,19,20)
InChIKeyHTGTVECLNCWWSF-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.17
Rot. Bonds3

About 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid

3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid (PubChem CID 43728124) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid
PubChem CID43728124
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC2CCSc3ccccc32)c1
InChIInChI=1S/C16H14FNO2S/c17-12-6-5-10(16(19)20)9-14(12)18-13-7-8-21-15-4-2-1-3-11(13)15/h1-6,9,13,18H,7-8H2,(H,19,20)
InChIKeyHTGTVECLNCWWSF-UHFFFAOYSA-N
XLogP4.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62815698
N-(2,3-difluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61075905
6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43763363
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62811074
4-fluoro-3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]benzoic acid
CID 107682090
N-(3,4-dihydro-2H-thiochromen-4-yl)-2,5-difluorobenzenesulfonamide
CID 17486240
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-fluoropyridine-4-carboxamide
CID 61292904
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-fluorophenyl)acetamide
CID 8933642
4-fluoro-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043893
N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43107429

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid (CID 43728124) is 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NC2CCSc3ccccc32)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid?
The InChIKey is HTGTVECLNCWWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-12-6-5-10(16(19)20)9-14(12)18-13-7-8-21-15-4-2-1-3-11(13)15/h1-6,9,13,18H,7-8H2,(H,19,20).
What are the key properties of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid?
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid has a molecular weight of 303.36 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 43728124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).