4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole

C14H19N3S — CID 103281456

IUPAC4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole
SMILESc1cc(C2CCN=C3NC4CCCCC4N32)cs1
InChIInChI=1S/C14H19N3S/c1-2-4-13-11(3-1)16-14-15-7-5-12(17(13)14)10-6-8-18-9-10/h6,8-9,11-13H,1-5,7H2,(H,15,16)
InChIKeyZJWXNKQXSMBLBA-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.77
Rot. Bonds1

About 4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole

4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole (PubChem CID 103281456) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole
PubChem CID103281456
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole
SMILESc1cc(C2CCN=C3NC4CCCCC4N32)cs1
InChIInChI=1S/C14H19N3S/c1-2-4-13-11(3-1)16-14-15-7-5-12(17(13)14)10-6-8-18-9-10/h6,8-9,11-13H,1-5,7H2,(H,15,16)
InChIKeyZJWXNKQXSMBLBA-UHFFFAOYSA-N
XLogP2.77
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 102544384
(2R)-1-propan-2-yl-2-thiophen-3-ylpyrrolidine
CID 124500963
(2R)-1-benzyl-2-thiophen-3-ylpiperidine
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piperidin-2-yl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
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CID 83253794
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CID 83255677

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of 4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole (CID 103281456) is 4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for 4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole is c1cc(C2CCN=C3NC4CCCCC4N32)cs1.
What is the InChIKey of 4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole?
The InChIKey is ZJWXNKQXSMBLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-4-13-11(3-1)16-14-15-7-5-12(17(13)14)10-6-8-18-9-10/h6,8-9,11-13H,1-5,7H2,(H,15,16).
What are the key properties of 4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole?
4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole has a molecular weight of 261.39 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 103281456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).