1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

C21H20N2O4S — CID 167624666

IUPAC1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESC=C(O)c1cc2sc(N(C)C(=O)Nc3cccc4c3CCCC4)cc2oc1=O
InChIInChI=1S/C21H20N2O4S/c1-12(24)15-10-18-17(27-20(15)25)11-19(28-18)23(2)21(26)22-16-9-5-7-13-6-3-4-8-14(13)16/h5,7,9-11,24H,1,3-4,6,8H2,2H3,(H,22,26)
InChIKeyLLWXRFFCUTXTDZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.93
Rot. Bonds3

About 1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea (PubChem CID 167624666) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
PubChem CID167624666
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESC=C(O)c1cc2sc(N(C)C(=O)Nc3cccc4c3CCCC4)cc2oc1=O
InChIInChI=1S/C21H20N2O4S/c1-12(24)15-10-18-17(27-20(15)25)11-19(28-18)23(2)21(26)22-16-9-5-7-13-6-3-4-8-14(13)16/h5,7,9-11,24H,1,3-4,6,8H2,2H3,(H,22,26)
InChIKeyLLWXRFFCUTXTDZ-UHFFFAOYSA-N
XLogP4.93
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea (CID 167624666) is 1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea is C=C(O)c1cc2sc(N(C)C(=O)Nc3cccc4c3CCCC4)cc2oc1=O.
What is the InChIKey of 1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The InChIKey is LLWXRFFCUTXTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-12(24)15-10-18-17(27-20(15)25)11-19(28-18)23(2)21(26)22-16-9-5-7-13-6-3-4-8-14(13)16/h5,7,9-11,24H,1,3-4,6,8H2,2H3,(H,22,26).
What are the key properties of 1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea has a molecular weight of 396.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 167624666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).