2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid

C14H14FNO3S — CID 60940880

IUPAC2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C14H14FNO3S/c15-7-1-2-12-10(5-7)11(3-4-20-12)16-13(17)8-6-9(8)14(18)19/h1-2,5,8-9,11H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeyIYMROQABPPALFE-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.20
Rot. Bonds3

About 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid

2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 60940880) has the molecular formula C14H14FNO3S and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID60940880
Molecular FormulaC14H14FNO3S
Molecular Weight295.33 g/mol
Exact Mass295.07
IUPAC Name2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C14H14FNO3S/c15-7-1-2-12-10(5-7)11(3-4-20-12)16-13(17)8-6-9(8)14(18)19/h1-2,5,8-9,11H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeyIYMROQABPPALFE-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98207008
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 43703539
1-cyclohexyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 94453338
2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 103732268
(2S)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-2-carboxamide;hydrochloride
CID 119695810
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119274625
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide
CID 47178402
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 71898533
(1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 97017102
1-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)cyclobutane-1-carboxamide
CID 81179375
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 60940880) is 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is IYMROQABPPALFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3S/c15-7-1-2-12-10(5-7)11(3-4-20-12)16-13(17)8-6-9(8)14(18)19/h1-2,5,8-9,11H,3-4,6H2,(H,16,17)(H,18,19).
What are the key properties of 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid?
2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 295.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60940880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).