ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate

C18H18N2O2S — CID 44545019

IUPACethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC2=Nc3ccc(-c4cccs4)cc3CN21
InChIInChI=1S/C18H18N2O2S/c1-2-22-18(21)15-7-8-17-19-14-6-5-12(16-4-3-9-23-16)10-13(14)11-20(15)17/h3-6,9-10,15H,2,7-8,11H2,1H3/t15-/m0/s1
InChIKeyCLPVGCOXLCVENA-HNNXBMFYSA-N
MW326.42 g/mol
LogP3.99
Rot. Bonds3

About ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate

ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate (PubChem CID 44545019) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate
PubChem CID44545019
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Nameethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC2=Nc3ccc(-c4cccs4)cc3CN21
InChIInChI=1S/C18H18N2O2S/c1-2-22-18(21)15-7-8-17-19-14-6-5-12(16-4-3-9-23-16)10-13(14)11-20(15)17/h3-6,9-10,15H,2,7-8,11H2,1H3/t15-/m0/s1
InChIKeyCLPVGCOXLCVENA-HNNXBMFYSA-N
XLogP3.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate?
The IUPAC name of ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate (CID 44545019) is ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate.
What is the SMILES notation for ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate?
The canonical SMILES for ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate is CCOC(=O)[C@@H]1CCC2=Nc3ccc(-c4cccs4)cc3CN21.
What is the InChIKey of ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate?
The InChIKey is CLPVGCOXLCVENA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-22-18(21)15-7-8-17-19-14-6-5-12(16-4-3-9-23-16)10-13(14)11-20(15)17/h3-6,9-10,15H,2,7-8,11H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate?
ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-7-thiophen-2-yl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate is sourced from PubChem (CID 44545019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).