2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide

C22H23N5O2S — CID 50791836

IUPAC2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
SMILESCCc1nnc(NC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)s1
InChIInChI=1S/C22H23N5O2S/c1-2-17-25-26-22(30-17)24-20(28)18-14-10-6-7-11-16(14)23-19-15(18)12-27(21(19)29)13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,24,26,28)
InChIKeyFJIBGUFIAMIWEB-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.19
Rot. Bonds4

About 2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide

2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide (PubChem CID 50791836) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
PubChem CID50791836
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
SMILESCCc1nnc(NC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)s1
InChIInChI=1S/C22H23N5O2S/c1-2-17-25-26-22(30-17)24-20(28)18-14-10-6-7-11-16(14)23-19-15(18)12-27(21(19)29)13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,24,26,28)
InChIKeyFJIBGUFIAMIWEB-UHFFFAOYSA-N
XLogP4.19
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide?
The IUPAC name of 2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide (CID 50791836) is 2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide is CCc1nnc(NC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)s1.
What is the InChIKey of 2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide?
The InChIKey is FJIBGUFIAMIWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-2-17-25-26-22(30-17)24-20(28)18-14-10-6-7-11-16(14)23-19-15(18)12-27(21(19)29)13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,24,26,28).
What are the key properties of 2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide?
2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide is sourced from PubChem (CID 50791836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).