N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide

C18H21NO6S — CID 40947046

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
SMILESCc1c(CCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H21NO6S/c1-11-14-4-3-13(20)9-16(14)25-18(22)15(11)5-6-17(21)19(2)12-7-8-26(23,24)10-12/h3-4,9,12,20H,5-8,10H2,1-2H3/t12-/m0/s1
InChIKeyGCGZYEGIYGMUSA-LBPRGKRZSA-N
MW379.43 g/mol
LogP1.39
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide

N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide (PubChem CID 40947046) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
PubChem CID40947046
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
SMILESCc1c(CCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H21NO6S/c1-11-14-4-3-13(20)9-16(14)25-18(22)15(11)5-6-17(21)19(2)12-7-8-26(23,24)10-12/h3-4,9,12,20H,5-8,10H2,1-2H3/t12-/m0/s1
InChIKeyGCGZYEGIYGMUSA-LBPRGKRZSA-N
XLogP1.39
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 41069268
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 41062204
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415045
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40918188
2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 51971846
(3R)-1-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 40854959
2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41062251
N-cyclopentyl-N-ethyl-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 134060988
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95157289
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
CID 7086901
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide (CID 40947046) is N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide is Cc1c(CCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc(O)ccc12.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide?
The InChIKey is GCGZYEGIYGMUSA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-11-14-4-3-13(20)9-16(14)25-18(22)15(11)5-6-17(21)19(2)12-7-8-26(23,24)10-12/h3-4,9,12,20H,5-8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide has a molecular weight of 379.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide is sourced from PubChem (CID 40947046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).