2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate

C15H12N3O3S- — CID 7501750

IUPAC2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate
SMILESC=CCn1c(SCC(=O)[O-])nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C15H13N3O3S/c1-2-7-18-14(21)13-12(17-15(18)22-8-11(19)20)9-5-3-4-6-10(9)16-13/h2-6,16H,1,7-8H2,(H,19,20)/p-1
InChIKeyGVLCEDGZZSJVDY-UHFFFAOYSA-M
MW314.35 g/mol
LogP0.91
Rot. Bonds5

About 2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate

2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate (PubChem CID 7501750) has the molecular formula C15H12N3O3S- and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate
PubChem CID7501750
Molecular FormulaC15H12N3O3S-
Molecular Weight314.35 g/mol
Exact Mass314.06
IUPAC Name2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate
SMILESC=CCn1c(SCC(=O)[O-])nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C15H13N3O3S/c1-2-7-18-14(21)13-12(17-15(18)22-8-11(19)20)9-5-3-4-6-10(9)16-13/h2-6,16H,1,7-8H2,(H,19,20)/p-1
InChIKeyGVLCEDGZZSJVDY-UHFFFAOYSA-M
XLogP0.91
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 27396599
3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7162129
2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501730
N-(2,4-dimethylphenyl)-2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501709
2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501734
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501486
2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
CID 7501392
3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501565
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501474
3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501479
ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501568

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate?
The IUPAC name of 2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate (CID 7501750) is 2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate is C=CCn1c(SCC(=O)[O-])nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate?
The InChIKey is GVLCEDGZZSJVDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13N3O3S/c1-2-7-18-14(21)13-12(17-15(18)22-8-11(19)20)9-5-3-4-6-10(9)16-13/h2-6,16H,1,7-8H2,(H,19,20)/p-1.
What are the key properties of 2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate?
2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate has a molecular weight of 314.35 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 7501750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).