(2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide

C20H21NO3S — CID 41037695

IUPAC(2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide
SMILESCC(=O)c1ccc(O[C@@H](C)C(=O)N[C@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C20H21NO3S/c1-13(22)15-7-9-16(10-8-15)24-14(2)20(23)21-18-11-12-25-19-6-4-3-5-17(18)19/h3-10,14,18H,11-12H2,1-2H3,(H,21,23)/t14-,18-/m0/s1
InChIKeyZYSSQQWBZJHKIE-KSSFIOAISA-N
MW355.46 g/mol
LogP4.01
Rot. Bonds5

About (2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide

(2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide (PubChem CID 41037695) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide
PubChem CID41037695
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name(2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide
SMILESCC(=O)c1ccc(O[C@@H](C)C(=O)N[C@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C20H21NO3S/c1-13(22)15-7-9-16(10-8-15)24-14(2)20(23)21-18-11-12-25-19-6-4-3-5-17(18)19/h3-10,14,18H,11-12H2,1-2H3,(H,21,23)/t14-,18-/m0/s1
InChIKeyZYSSQQWBZJHKIE-KSSFIOAISA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-quinolin-3-yloxypropanamide
CID 166219335
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329
1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone
CID 40730913
(2S)-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 24547789
(2S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methylphenoxy)propanamide
CID 31661595
(2R)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methylphenoxy)propanamide
CID 31661579
(2S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methylphenoxy)propanamide
CID 31661584
2-(4-acetylphenoxy)-N-(1-methylpiperidin-4-yl)propanamide
CID 91149656
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 79024984
2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid
CID 54151209
N-(2-phenoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 166197136
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylacetamide
CID 104897215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide?
The IUPAC name of (2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide (CID 41037695) is (2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide.
What is the SMILES notation for (2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide?
The canonical SMILES for (2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide is CC(=O)c1ccc(O[C@@H](C)C(=O)N[C@H]2CCSc3ccccc32)cc1.
What is the InChIKey of (2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide?
The InChIKey is ZYSSQQWBZJHKIE-KSSFIOAISA-N. The full InChI is InChI=1S/C20H21NO3S/c1-13(22)15-7-9-16(10-8-15)24-14(2)20(23)21-18-11-12-25-19-6-4-3-5-17(18)19/h3-10,14,18H,11-12H2,1-2H3,(H,21,23)/t14-,18-/m0/s1.
What are the key properties of (2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide?
(2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide has a molecular weight of 355.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide is sourced from PubChem (CID 41037695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).