[5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol

C21H29NOS — CID 22005277

IUPAC[5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol
SMILESCCC/C=C/c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccsc1
InChIInChI=1S/C21H29NOS/c1-6-7-8-9-17-19(16-10-11-24-13-16)18(12-23)21(15(4)5)22-20(17)14(2)3/h8-11,13-15,23H,6-7,12H2,1-5H3/b9-8+
InChIKeyRDGJVPCJAMAIAC-CMDGGOBGSA-N
MW343.54 g/mol
LogP6.36
Rot. Bonds7

About [5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol

[5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol (PubChem CID 22005277) has the molecular formula C21H29NOS and a molecular weight of 343.54 g/mol. Its IUPAC name is [5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol
PubChem CID22005277
Molecular FormulaC21H29NOS
Molecular Weight343.54 g/mol
Exact Mass343.20
IUPAC Name[5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol
SMILESCCC/C=C/c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccsc1
InChIInChI=1S/C21H29NOS/c1-6-7-8-9-17-19(16-10-11-24-13-16)18(12-23)21(15(4)5)22-20(17)14(2)3/h8-11,13-15,23H,6-7,12H2,1-5H3/b9-8+
InChIKeyRDGJVPCJAMAIAC-CMDGGOBGSA-N
XLogP6.36
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.54
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol?
The IUPAC name of [5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol (CID 22005277) is [5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol.
What is the SMILES notation for [5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol?
The canonical SMILES for [5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol is CCC/C=C/c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccsc1.
What is the InChIKey of [5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol?
The InChIKey is RDGJVPCJAMAIAC-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H29NOS/c1-6-7-8-9-17-19(16-10-11-24-13-16)18(12-23)21(15(4)5)22-20(17)14(2)3/h8-11,13-15,23H,6-7,12H2,1-5H3/b9-8+.
What are the key properties of [5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol?
[5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol has a molecular weight of 343.54 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-4-thiophen-3-yl-3-pyridinyl]methanol is sourced from PubChem (CID 22005277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).