2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole

C18H13F2NS — CID 58817491

IUPAC2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESFc1cccc(F)c1C1=NC(c2cc3ccccc3s2)CC1
InChIInChI=1S/C18H13F2NS/c19-12-5-3-6-13(20)18(12)15-9-8-14(21-15)17-10-11-4-1-2-7-16(11)22-17/h1-7,10,14H,8-9H2
InChIKeyVRMIVWJFSQWDMY-UHFFFAOYSA-N
MW313.37 g/mol
LogP5.50
Rot. Bonds2

About 2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole

2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole (PubChem CID 58817491) has the molecular formula C18H13F2NS and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
PubChem CID58817491
Molecular FormulaC18H13F2NS
Molecular Weight313.37 g/mol
Exact Mass313.07
IUPAC Name2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESFc1cccc(F)c1C1=NC(c2cc3ccccc3s2)CC1
InChIInChI=1S/C18H13F2NS/c19-12-5-3-6-13(20)18(12)15-9-8-14(21-15)17-10-11-4-1-2-7-16(11)22-17/h1-7,10,14H,8-9H2
InChIKeyVRMIVWJFSQWDMY-UHFFFAOYSA-N
XLogP5.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.37
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole
CID 138984911
2,5-Bis{[(R)-(-)-1-(4-fluorophenyl)ethyl]iminomethyl}thiophene
CID 139087974
5-(4-fluorophenyl)-2-thiophen-2-yl-3,4-dihydro-2H-pyrrole
CID 18182759
2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydro-2H-pyrrole
CID 21350348
3-(5-Fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine
CID 57262111
1-(3-(3,5-Difluorophenyl)benzo[b]thiophen-2-yl)ethanamine
CID 58459196
5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 58664403
5-(2,6-difluorophenyl)-2-(3-methylthiophen-2-yl)-3,4-dihydro-2H-pyrrole
CID 58817485
5-(2,6-difluorophenyl)-2-thiophen-2-yl-3,4-dihydro-2H-pyrrole
CID 58817498
5-(2,6-difluorophenyl)-2-[5-[3-(2,2,2-trifluoroethyl)phenyl]thiophen-2-yl]-3,4-dihydro-2H-pyrrole
CID 71187999
2-Fluoro-4-(2-fluorophenyl)-6,7-dihydrothieno[3,2-c]pyridine
CID 138556092
2-thiophen-2-yl-5-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-pyrrole
CID 142649869

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole (CID 58817491) is 2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole is Fc1cccc(F)c1C1=NC(c2cc3ccccc3s2)CC1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is VRMIVWJFSQWDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NS/c19-12-5-3-6-13(20)18(12)15-9-8-14(21-15)17-10-11-4-1-2-7-16(11)22-17/h1-7,10,14H,8-9H2.
What are the key properties of 2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 313.37 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 58817491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).