3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C15H13F2N3S — CID 81448855

IUPAC3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESNc1sc2c(c1-c1nc3c(F)cc(F)cc3[nH]1)CCCC2
InChIInChI=1S/C15H13F2N3S/c16-7-5-9(17)13-10(6-7)19-15(20-13)12-8-3-1-2-4-11(8)21-14(12)18/h5-6H,1-4,18H2,(H,19,20)
InChIKeyFJLPUMQRVPURPZ-UHFFFAOYSA-N
MW305.35 g/mol
LogP4.03
Rot. Bonds1

About 3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 81448855) has the molecular formula C15H13F2N3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID81448855
Molecular FormulaC15H13F2N3S
Molecular Weight305.35 g/mol
Exact Mass305.08
IUPAC Name3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESNc1sc2c(c1-c1nc3c(F)cc(F)cc3[nH]1)CCCC2
InChIInChI=1S/C15H13F2N3S/c16-7-5-9(17)13-10(6-7)19-15(20-13)12-8-3-1-2-4-11(8)21-14(12)18/h5-6H,1-4,18H2,(H,19,20)
InChIKeyFJLPUMQRVPURPZ-UHFFFAOYSA-N
XLogP4.03
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 81448855) is 3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is Nc1sc2c(c1-c1nc3c(F)cc(F)cc3[nH]1)CCCC2.
What is the InChIKey of 3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is FJLPUMQRVPURPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3S/c16-7-5-9(17)13-10(6-7)19-15(20-13)12-8-3-1-2-4-11(8)21-14(12)18/h5-6H,1-4,18H2,(H,19,20).
What are the key properties of 3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 305.35 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-difluoro-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 81448855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).