4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one

C11H13N3O3S — CID 146313344

IUPAC4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
SMILESC=CCON1C(=O)N2Cc3nc(CO)sc3C1C2
InChIInChI=1S/C11H13N3O3S/c1-2-3-17-14-8-5-13(11(14)16)4-7-10(8)18-9(6-15)12-7/h2,8,15H,1,3-6H2
InChIKeyINHRQZJDLWOBDA-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.05
Rot. Bonds4

About 4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one

4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one (PubChem CID 146313344) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
PubChem CID146313344
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
SMILESC=CCON1C(=O)N2Cc3nc(CO)sc3C1C2
InChIInChI=1S/C11H13N3O3S/c1-2-3-17-14-8-5-13(11(14)16)4-7-10(8)18-9(6-15)12-7/h2,8,15H,1,3-6H2
InChIKeyINHRQZJDLWOBDA-UHFFFAOYSA-N
XLogP1.05
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
The IUPAC name of 4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one (CID 146313344) is 4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one.
What is the SMILES notation for 4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
The canonical SMILES for 4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one is C=CCON1C(=O)N2Cc3nc(CO)sc3C1C2.
What is the InChIKey of 4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
The InChIKey is INHRQZJDLWOBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-2-3-17-14-8-5-13(11(14)16)4-7-10(8)18-9(6-15)12-7/h2,8,15H,1,3-6H2.
What are the key properties of 4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one has a molecular weight of 267.31 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one is sourced from PubChem (CID 146313344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).