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

C19H19F2IOS — CID 171813019

IUPAC2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESFc1c(OCC2CCCC2)ccc(-c2cc3c(s2)CC(I)C3)c1F
InChIInChI=1S/C19H19F2IOS/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/h5-6,8,11,13H,1-4,7,9-10H2
InChIKeyDFTZHTWLPRYVMS-UHFFFAOYSA-N
MW460.33 g/mol
LogP6.16
Rot. Bonds4

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

2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 171813019) has the molecular formula C19H19F2IOS and a molecular weight of 460.33 g/mol. Its IUPAC name is 2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID171813019
Molecular FormulaC19H19F2IOS
Molecular Weight460.33 g/mol
Exact Mass460.02
IUPAC Name2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESFc1c(OCC2CCCC2)ccc(-c2cc3c(s2)CC(I)C3)c1F
InChIInChI=1S/C19H19F2IOS/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/h5-6,8,11,13H,1-4,7,9-10H2
InChIKeyDFTZHTWLPRYVMS-UHFFFAOYSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 56.16
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'}

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Related Compounds

2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 171813102
2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene
CID 172603684
2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 174243522
2-(cyclopentylmethoxy)-1,7,8-trifluorobiphenylene
CID 134473145
1-(cyclobutylmethoxy)-4-cyclopropyloxy-2,3-difluorobenzene
CID 153282322
3-(cyclohexylmethoxy)-1,2,8-trifluoro-7-[(4-propylcyclohexyl)methoxy]biphenylene
CID 134473076
2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene
CID 177267198
2-[4-[4-(cyclopropylmethoxy)-2,3-difluorophenyl]phenyl]-5-methylthiophene
CID 174244261
3,4,5-trifluoro-6-[(4-propylcyclohexyl)methoxy]biphenylen-2-ol
CID 134473056
4-chloro-1-(cyclobutylmethoxy)-2-fluorobenzene
CID 130161233
4-(chloromethyl)-1-(cyclopentylmethoxy)-2-fluorobenzene
CID 107691255
1-(cyclopentylmethoxy)-4-ethoxy-3-fluoro-2-(trifluoromethoxy)benzene
CID 153282425

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 171813019) is 2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene is Fc1c(OCC2CCCC2)ccc(-c2cc3c(s2)CC(I)C3)c1F.
What is the InChIKey of 2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is DFTZHTWLPRYVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2IOS/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/h5-6,8,11,13H,1-4,7,9-10H2.
What are the key properties of 2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene?
2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 460.33 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 171813019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).