N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H19N3O3S — CID 135519961

IUPACN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2cc3c(s2)CCCC3)c1O
InChIInChI=1S/C17H19N3O3S/c1-10-16(22)13(12(9-21)7-18-10)8-19-20-17(23)15-6-11-4-2-3-5-14(11)24-15/h6-8,21-22H,2-5,9H2,1H3,(H,20,23)/b19-8+
InChIKeyOGUDLMSRWCHDFY-UFWORHAWSA-N
MW345.42 g/mol
LogP2.29
Rot. Bonds4

About N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 135519961) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID135519961
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2cc3c(s2)CCCC3)c1O
InChIInChI=1S/C17H19N3O3S/c1-10-16(22)13(12(9-21)7-18-10)8-19-20-17(23)15-6-11-4-2-3-5-14(11)24-15/h6-8,21-22H,2-5,9H2,1H3,(H,20,23)/b19-8+
InChIKeyOGUDLMSRWCHDFY-UFWORHAWSA-N
XLogP2.29
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 135519961) is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1ncc(CO)c(/C=N/NC(=O)c2cc3c(s2)CCCC3)c1O.
What is the InChIKey of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is OGUDLMSRWCHDFY-UFWORHAWSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-16(22)13(12(9-21)7-18-10)8-19-20-17(23)15-6-11-4-2-3-5-14(11)24-15/h6-8,21-22H,2-5,9H2,1H3,(H,20,23)/b19-8+.
What are the key properties of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135519961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).