N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide

C22H24N2O5S — CID 4780885

IUPACN-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C22H24N2O5S/c1-2-24(13-20(25)23-15-11-12-30(27,28)14-15)22(26)21-16-7-3-5-9-18(16)29-19-10-6-4-8-17(19)21/h3-10,15,21H,2,11-14H2,1H3,(H,23,25)
InChIKeyQMSWBIVCOFTHCY-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.08
Rot. Bonds5

About N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide

N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide (PubChem CID 4780885) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide
PubChem CID4780885
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC NameN-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C22H24N2O5S/c1-2-24(13-20(25)23-15-11-12-30(27,28)14-15)22(26)21-16-7-3-5-9-18(16)29-19-10-6-4-8-17(19)21/h3-10,15,21H,2,11-14H2,1H3,(H,23,25)
InChIKeyQMSWBIVCOFTHCY-UHFFFAOYSA-N
XLogP2.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide?
The IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide (CID 4780885) is N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide is CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide?
The InChIKey is QMSWBIVCOFTHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-2-24(13-20(25)23-15-11-12-30(27,28)14-15)22(26)21-16-7-3-5-9-18(16)29-19-10-6-4-8-17(19)21/h3-10,15,21H,2,11-14H2,1H3,(H,23,25).
What are the key properties of N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide?
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-9H-xanthene-9-carboxamide is sourced from PubChem (CID 4780885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).