N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide

C12H13NO2S — CID 58965638

IUPACN-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide
SMILESCCC(=O)NC1CSc2ccccc2C1=O
InChIInChI=1S/C12H13NO2S/c1-2-11(14)13-9-7-16-10-6-4-3-5-8(10)12(9)15/h3-6,9H,2,7H2,1H3,(H,13,14)
InChIKeyBFBANHDULHGGHO-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.87
Rot. Bonds2

About N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide

N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide (PubChem CID 58965638) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide
PubChem CID58965638
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC NameN-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide
SMILESCCC(=O)NC1CSc2ccccc2C1=O
InChIInChI=1S/C12H13NO2S/c1-2-11(14)13-9-7-16-10-6-4-3-5-8(10)12(9)15/h3-6,9H,2,7H2,1H3,(H,13,14)
InChIKeyBFBANHDULHGGHO-UHFFFAOYSA-N
XLogP1.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate
CID 46742696
(3S)-3-methyl-2,3-dihydrothiochromen-4-one
CID 51656328
(3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one
CID 97355772
N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)propanamide
CID 110751361
[4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate
CID 130412039
6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one
CID 13148600
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
CID 122234403
N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide
CID 19854863
N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide
CID 1489343
(E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide
CID 143582526
2-(2,3-dihydro-1-benzothiophen-3-ylamino)ethanol
CID 81302336
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 39017810

Frequently Asked Questions

What is the IUPAC name of N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide?
The IUPAC name of N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide (CID 58965638) is N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide.
What is the SMILES notation for N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide?
The canonical SMILES for N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide is CCC(=O)NC1CSc2ccccc2C1=O.
What is the InChIKey of N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide?
The InChIKey is BFBANHDULHGGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-11(14)13-9-7-16-10-6-4-3-5-8(10)12(9)15/h3-6,9H,2,7H2,1H3,(H,13,14).
What are the key properties of N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide?
N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide has a molecular weight of 235.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide is sourced from PubChem (CID 58965638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).