7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one

C22H19NO4S — CID 2610835

IUPAC7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1Cc1cccs1
InChIInChI=1S/C22H19NO4S/c1-14-10-19(15(2)23(14)12-18-4-3-9-28-18)20(24)13-26-17-7-5-16-6-8-22(25)27-21(16)11-17/h3-11H,12-13H2,1-2H3
InChIKeyDNLKOEUEKMHMGC-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.58
Rot. Bonds6

About 7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one

7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 2610835) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
PubChem CID2610835
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1Cc1cccs1
InChIInChI=1S/C22H19NO4S/c1-14-10-19(15(2)23(14)12-18-4-3-9-28-18)20(24)13-26-17-7-5-16-6-8-22(25)27-21(16)11-17/h3-11H,12-13H2,1-2H3
InChIKeyDNLKOEUEKMHMGC-UHFFFAOYSA-N
XLogP4.58
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.58
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 7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one (CID 2610835) is 7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one is Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1Cc1cccs1.
What is the InChIKey of 7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is DNLKOEUEKMHMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-14-10-19(15(2)23(14)12-18-4-3-9-28-18)20(24)13-26-17-7-5-16-6-8-22(25)27-21(16)11-17/h3-11H,12-13H2,1-2H3.
What are the key properties of 7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 393.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 2610835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).