N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide

C20H22ClNO2S — CID 46671847

IUPACN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1CCC(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C20H22ClNO2S/c1-2-24-18-6-4-3-5-14(18)7-10-20(23)22-17-11-12-25-19-9-8-15(21)13-16(17)19/h3-6,8-9,13,17H,2,7,10-12H2,1H3,(H,22,23)
InChIKeyLWJQPBZNJQHLDT-UHFFFAOYSA-N
MW375.92 g/mol
LogP5.02
Rot. Bonds6

About N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide (PubChem CID 46671847) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide
PubChem CID46671847
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1CCC(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C20H22ClNO2S/c1-2-24-18-6-4-3-5-14(18)7-10-20(23)22-17-11-12-25-19-9-8-15(21)13-16(17)19/h3-6,8-9,13,17H,2,7,10-12H2,1H3,(H,22,23)
InChIKeyLWJQPBZNJQHLDT-UHFFFAOYSA-N
XLogP5.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.92
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 120608399
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 43045487
6-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
CID 43709288
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
3-(4-chlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 51886155
2-(5-chloro-2-methoxyphenyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 24547806
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide
CID 47082557
6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 112839009
2-(butan-2-ylamino)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 60853386
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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide (CID 46671847) is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide is CCOc1ccccc1CCC(=O)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide?
The InChIKey is LWJQPBZNJQHLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2S/c1-2-24-18-6-4-3-5-14(18)7-10-20(23)22-17-11-12-25-19-9-8-15(21)13-16(17)19/h3-6,8-9,13,17H,2,7,10-12H2,1H3,(H,22,23).
What are the key properties of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide?
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide has a molecular weight of 375.92 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 46671847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).