(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide

C23H23NO7S — CID 25387415

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide
SMILESCc1oc2cc(O[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1
InChIInChI=1S/C23H23NO7S/c1-14-22(31-17-6-4-3-5-7-17)21(25)19-9-8-18(12-20(19)30-14)29-15(2)23(26)24-16-10-11-32(27,28)13-16/h3-9,12,15-16H,10-11,13H2,1-2H3,(H,24,26)/t15-,16+/m0/s1
InChIKeyBZWNZRSUNVNSHE-JKSUJKDBSA-N
MW457.50 g/mol
LogP2.96
Rot. Bonds6

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide (PubChem CID 25387415) has the molecular formula C23H23NO7S and a molecular weight of 457.50 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide
PubChem CID25387415
Molecular FormulaC23H23NO7S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide
SMILESCc1oc2cc(O[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1
InChIInChI=1S/C23H23NO7S/c1-14-22(31-17-6-4-3-5-7-17)21(25)19-9-8-18(12-20(19)30-14)29-15(2)23(26)24-16-10-11-32(27,28)13-16/h3-9,12,15-16H,10-11,13H2,1-2H3,(H,24,26)/t15-,16+/m0/s1
InChIKeyBZWNZRSUNVNSHE-JKSUJKDBSA-N
XLogP2.96
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(4-phenoxyphenoxy)propanamide
CID 18837889
ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41156076
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41156073
(2R)-2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 27015562
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
CID 8639967
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737842
(2S)-2-[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxypropanoate
CID 6972935
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384208
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
N-cyclopropyl-2-(4-phenoxyphenoxy)propanamide
CID 4793506
N-[(2R)-2-hydroxypropyl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41111264

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide (CID 25387415) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide is Cc1oc2cc(O[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide?
The InChIKey is BZWNZRSUNVNSHE-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H23NO7S/c1-14-22(31-17-6-4-3-5-7-17)21(25)19-9-8-18(12-20(19)30-14)29-15(2)23(26)24-16-10-11-32(27,28)13-16/h3-9,12,15-16H,10-11,13H2,1-2H3,(H,24,26)/t15-,16+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide has a molecular weight of 457.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanamide is sourced from PubChem (CID 25387415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).