2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol

C14H21NOS — CID 113399482

IUPAC2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
SMILESCCc1ccc(CN2CC3CCC(O)C3C2)s1
InChIInChI=1S/C14H21NOS/c1-2-11-4-5-12(17-11)8-15-7-10-3-6-14(16)13(10)9-15/h4-5,10,13-14,16H,2-3,6-9H2,1H3
InChIKeyKZBHVRDYFGKKAC-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.51
Rot. Bonds3

About 2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol

2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol (PubChem CID 113399482) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
PubChem CID113399482
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
SMILESCCc1ccc(CN2CC3CCC(O)C3C2)s1
InChIInChI=1S/C14H21NOS/c1-2-11-4-5-12(17-11)8-15-7-10-3-6-14(16)13(10)9-15/h4-5,10,13-14,16H,2-3,6-9H2,1H3
InChIKeyKZBHVRDYFGKKAC-UHFFFAOYSA-N
XLogP2.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol (CID 113399482) is 2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol is CCc1ccc(CN2CC3CCC(O)C3C2)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
The InChIKey is KZBHVRDYFGKKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-2-11-4-5-12(17-11)8-15-7-10-3-6-14(16)13(10)9-15/h4-5,10,13-14,16H,2-3,6-9H2,1H3.
What are the key properties of 2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol has a molecular weight of 251.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 113399482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).