2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide

C17H23NO2S — CID 97214483

IUPAC2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide
SMILESO=C(C[C@@H]1CCOc2ccccc21)NCC1CCSCC1
InChIInChI=1S/C17H23NO2S/c19-17(18-12-13-6-9-21-10-7-13)11-14-5-8-20-16-4-2-1-3-15(14)16/h1-4,13-14H,5-12H2,(H,18,19)/t14-/m0/s1
InChIKeyPQCCJTBRTQFOBE-AWEZNQCLSA-N
MW305.44 g/mol
LogP3.20
Rot. Bonds4

About 2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide

2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide (PubChem CID 97214483) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide
PubChem CID97214483
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide
SMILESO=C(C[C@@H]1CCOc2ccccc21)NCC1CCSCC1
InChIInChI=1S/C17H23NO2S/c19-17(18-12-13-6-9-21-10-7-13)11-14-5-8-20-16-4-2-1-3-15(14)16/h1-4,13-14H,5-12H2,(H,18,19)/t14-/m0/s1
InChIKeyPQCCJTBRTQFOBE-AWEZNQCLSA-N
XLogP3.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-2H-chromen-4-yl)-N-[(3-hydroxycyclohexyl)methyl]acetamide
CID 111460132
2-(cyclopropylmethylamino)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide;hydrochloride
CID 119762189
2-(3,4-dihydro-2H-chromen-4-yl)-N-prop-2-enylacetamide
CID 110680415
1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653
2-(3,4-dihydro-2H-chromen-4-yl)-N-(2-hydroxy-2,3-dimethylbutyl)acetamide
CID 111484603
N-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide
CID 129378849
2-(3,4-dihydro-2H-chromen-4-yl)-1-(thiolan-2-yl)ethanone
CID 113451289
2-(3,4-dihydro-2H-chromen-4-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 110680431
2-(3,4-dihydro-2H-chromen-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 110680468
2-(3,4-dihydro-2H-chromen-4-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]acetamide
CID 111481648
2-(3,4-dihydro-2H-chromen-4-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 110680430
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide?
The IUPAC name of 2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide (CID 97214483) is 2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide is O=C(C[C@@H]1CCOc2ccccc21)NCC1CCSCC1.
What is the InChIKey of 2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide?
The InChIKey is PQCCJTBRTQFOBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-17(18-12-13-6-9-21-10-7-13)11-14-5-8-20-16-4-2-1-3-15(14)16/h1-4,13-14H,5-12H2,(H,18,19)/t14-/m0/s1.
What are the key properties of 2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide?
2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide has a molecular weight of 305.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide is sourced from PubChem (CID 97214483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).