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

C18H21NO6S — CID 41062204

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)oc2c1
InChIInChI=1S/C18H21NO6S/c1-11-14-4-3-13(24-2)9-16(14)25-18(21)15(11)5-6-17(20)19-12-7-8-26(22,23)10-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyVYLYWBJTRSZMDG-LBPRGKRZSA-N
MW379.43 g/mol
LogP1.35
Rot. Bonds5

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

N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (PubChem CID 41062204) 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-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
PubChem CID41062204
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)oc2c1
InChIInChI=1S/C18H21NO6S/c1-11-14-4-3-13(24-2)9-16(14)25-18(21)15(11)5-6-17(20)19-12-7-8-26(22,23)10-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyVYLYWBJTRSZMDG-LBPRGKRZSA-N
XLogP1.35
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 40816138
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119455918
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55690999
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 18146157
N-(2-amino-1-cyclopropylethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119613652
N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 71754255
N-cyclopropyl-3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzamide
CID 55462019
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119572917
(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
CID 7086444
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (CID 41062204) is N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is COc1ccc2c(C)c(CCC(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)oc2c1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The InChIKey is VYLYWBJTRSZMDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-11-14-4-3-13(24-2)9-16(14)25-18(21)15(11)5-6-17(20)19-12-7-8-26(22,23)10-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide has a molecular weight of 379.43 g/mol, XLogP of 1.35, 5 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-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 41062204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).