2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene

C19H17F2IOS — CID 171813102

IUPAC2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESFc1c(OCC2=CCCC2)ccc(-c2cc3c(s2)CC(I)C3)c1F
InChIInChI=1S/C19H17F2IOS/c20-18-14(17-8-12-7-13(22)9-16(12)24-17)5-6-15(19(18)21)23-10-11-3-1-2-4-11/h3,5-6,8,13H,1-2,4,7,9-10H2
InChIKeyNIBIOZVHUOISCN-UHFFFAOYSA-N
MW458.31 g/mol
LogP6.08
Rot. Bonds4

About 2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene

2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 171813102) has the molecular formula C19H17F2IOS and a molecular weight of 458.31 g/mol. Its IUPAC name is 2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID171813102
Molecular FormulaC19H17F2IOS
Molecular Weight458.31 g/mol
Exact Mass458.00
IUPAC Name2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESFc1c(OCC2=CCCC2)ccc(-c2cc3c(s2)CC(I)C3)c1F
InChIInChI=1S/C19H17F2IOS/c20-18-14(17-8-12-7-13(22)9-16(12)24-17)5-6-15(19(18)21)23-10-11-3-1-2-4-11/h3,5-6,8,13H,1-2,4,7,9-10H2
InChIKeyNIBIOZVHUOISCN-UHFFFAOYSA-N
XLogP6.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 171813102) is 2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene is Fc1c(OCC2=CCCC2)ccc(-c2cc3c(s2)CC(I)C3)c1F.
What is the InChIKey of 2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is NIBIOZVHUOISCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2IOS/c20-18-14(17-8-12-7-13(22)9-16(12)24-17)5-6-15(19(18)21)23-10-11-3-1-2-4-11/h3,5-6,8,13H,1-2,4,7,9-10H2.
What are the key properties of 2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene?
2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 458.31 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 171813102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).