N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

C21H23NO6S — CID 71754255

IUPACN-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCc1coc2c(C)c3oc(=O)c(CCC(=O)NC4CCS(=O)(=O)C4)c(C)c3cc12
InChIInChI=1S/C21H23NO6S/c1-11-9-27-19-13(3)20-17(8-16(11)19)12(2)15(21(24)28-20)4-5-18(23)22-14-6-7-29(25,26)10-14/h8-9,14H,4-7,10H2,1-3H3,(H,22,23)
InChIKeyAMVVBGZZGICQKB-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.70
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (PubChem CID 71754255) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
PubChem CID71754255
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCc1coc2c(C)c3oc(=O)c(CCC(=O)NC4CCS(=O)(=O)C4)c(C)c3cc12
InChIInChI=1S/C21H23NO6S/c1-11-9-27-19-13(3)20-17(8-16(11)19)12(2)15(21(24)28-20)4-5-18(23)22-14-6-7-29(25,26)10-14/h8-9,14H,4-7,10H2,1-3H3,(H,22,23)
InChIKeyAMVVBGZZGICQKB-UHFFFAOYSA-N
XLogP2.70
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.70
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

N-(oxolan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 43912877
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 41062204
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 162917797
4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3276801
N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 4965369
N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606095
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40816265
N-cyclopropyl-3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanamide
CID 4967833
N-propan-2-yl-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839643
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
CID 96556991
5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 71950305
6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 18421443

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (CID 71754255) is N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is Cc1coc2c(C)c3oc(=O)c(CCC(=O)NC4CCS(=O)(=O)C4)c(C)c3cc12.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The InChIKey is AMVVBGZZGICQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-11-9-27-19-13(3)20-17(8-16(11)19)12(2)15(21(24)28-20)4-5-18(23)22-14-6-7-29(25,26)10-14/h8-9,14H,4-7,10H2,1-3H3,(H,22,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide has a molecular weight of 417.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is sourced from PubChem (CID 71754255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).