2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde

C18H21NO3S — CID 139551986

IUPAC2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde
SMILESCOc1cc(-c2cc3c(s2)CCN(C(C)C)C3)cc(C=O)c1O
InChIInChI=1S/C18H21NO3S/c1-11(2)19-5-4-16-13(9-19)8-17(23-16)12-6-14(10-20)18(21)15(7-12)22-3/h6-8,10-11,21H,4-5,9H2,1-3H3
InChIKeyBRNJHPBRHIZLLO-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.71
Rot. Bonds4

About 2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde

2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde (PubChem CID 139551986) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde
PubChem CID139551986
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde
SMILESCOc1cc(-c2cc3c(s2)CCN(C(C)C)C3)cc(C=O)c1O
InChIInChI=1S/C18H21NO3S/c1-11(2)19-5-4-16-13(9-19)8-17(23-16)12-6-14(10-20)18(21)15(7-12)22-3/h6-8,10-11,21H,4-5,9H2,1-3H3
InChIKeyBRNJHPBRHIZLLO-UHFFFAOYSA-N
XLogP3.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde?
The IUPAC name of 2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde (CID 139551986) is 2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde.
What is the SMILES notation for 2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde?
The canonical SMILES for 2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde is COc1cc(-c2cc3c(s2)CCN(C(C)C)C3)cc(C=O)c1O.
What is the InChIKey of 2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde?
The InChIKey is BRNJHPBRHIZLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-11(2)19-5-4-16-13(9-19)8-17(23-16)12-6-14(10-20)18(21)15(7-12)22-3/h6-8,10-11,21H,4-5,9H2,1-3H3.
What are the key properties of 2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde?
2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde has a molecular weight of 331.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde is sourced from PubChem (CID 139551986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).