N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide

C19H17NO5S2 — CID 2946800

IUPACN-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H17NO5S2/c21-18(16-10-13-4-1-2-6-17(13)25-19(16)22)20(11-15-5-3-8-26-15)14-7-9-27(23,24)12-14/h1-6,8,10,14H,7,9,11-12H2
InChIKeyGPLCFHHDVLLAFI-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.68
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide (PubChem CID 2946800) has the molecular formula C19H17NO5S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide
PubChem CID2946800
Molecular FormulaC19H17NO5S2
Molecular Weight403.48 g/mol
Exact Mass403.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H17NO5S2/c21-18(16-10-13-4-1-2-6-17(13)25-19(16)22)20(11-15-5-3-8-26-15)14-7-9-27(23,24)12-14/h1-6,8,10,14H,7,9,11-12H2
InChIKeyGPLCFHHDVLLAFI-UHFFFAOYSA-N
XLogP2.68
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide (CID 2946800) is N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide is O=C(c1cc2ccccc2oc1=O)N(Cc1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide?
The InChIKey is GPLCFHHDVLLAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S2/c21-18(16-10-13-4-1-2-6-17(13)25-19(16)22)20(11-15-5-3-8-26-15)14-7-9-27(23,24)12-14/h1-6,8,10,14H,7,9,11-12H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide is sourced from PubChem (CID 2946800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).