1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea

C17H20N2O4S — CID 156714170

IUPAC1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)N(C)c2cc3oc(=O)c(C=O)cc3s2)CC1
InChIInChI=1S/C17H20N2O4S/c1-10-3-5-12(6-4-10)18-17(22)19(2)15-8-13-14(24-15)7-11(9-20)16(21)23-13/h7-10,12H,3-6H2,1-2H3,(H,18,22)
InChIKeyUWZOBHNTCCFUBP-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.39
Rot. Bonds3

About 1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea

1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea (PubChem CID 156714170) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea
PubChem CID156714170
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)N(C)c2cc3oc(=O)c(C=O)cc3s2)CC1
InChIInChI=1S/C17H20N2O4S/c1-10-3-5-12(6-4-10)18-17(22)19(2)15-8-13-14(24-15)7-11(9-20)16(21)23-13/h7-10,12H,3-6H2,1-2H3,(H,18,22)
InChIKeyUWZOBHNTCCFUBP-UHFFFAOYSA-N
XLogP3.39
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea?
The IUPAC name of 1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea (CID 156714170) is 1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea.
What is the SMILES notation for 1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea?
The canonical SMILES for 1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea is CC1CCC(NC(=O)N(C)c2cc3oc(=O)c(C=O)cc3s2)CC1.
What is the InChIKey of 1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea?
The InChIKey is UWZOBHNTCCFUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10-3-5-12(6-4-10)18-17(22)19(2)15-8-13-14(24-15)7-11(9-20)16(21)23-13/h7-10,12H,3-6H2,1-2H3,(H,18,22).
What are the key properties of 1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea?
1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea has a molecular weight of 348.42 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-formyl-5-oxothieno[3,2-b]pyran-2-yl)-1-methyl-3-(4-methylcyclohexyl)urea is sourced from PubChem (CID 156714170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).