ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate

C12H13N3O2S — CID 900088

IUPACethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate
SMILESCCOC(=O)c1c2n(c3c(=S)nc[nH]c13)CCC2
InChIInChI=1S/C12H13N3O2S/c1-2-17-12(16)8-7-4-3-5-15(7)10-9(8)13-6-14-11(10)18/h6H,2-5H2,1H3,(H,13,14,18)
InChIKeyHHEQZXNPWLKIKG-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.22
Rot. Bonds2

About ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate

ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate (PubChem CID 900088) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate
PubChem CID900088
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Nameethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate
SMILESCCOC(=O)c1c2n(c3c(=S)nc[nH]c13)CCC2
InChIInChI=1S/C12H13N3O2S/c1-2-17-12(16)8-7-4-3-5-15(7)10-9(8)13-6-14-11(10)18/h6H,2-5H2,1H3,(H,13,14,18)
InChIKeyHHEQZXNPWLKIKG-UHFFFAOYSA-N
XLogP2.22
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate?
The IUPAC name of ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate (CID 900088) is ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate.
What is the SMILES notation for ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate?
The canonical SMILES for ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate is CCOC(=O)c1c2n(c3c(=S)nc[nH]c13)CCC2.
What is the InChIKey of ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate?
The InChIKey is HHEQZXNPWLKIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-17-12(16)8-7-4-3-5-15(7)10-9(8)13-6-14-11(10)18/h6H,2-5H2,1H3,(H,13,14,18).
What are the key properties of ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate?
ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-sulfanylidene-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carboxylate is sourced from PubChem (CID 900088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).