N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C16H21N3O2S — CID 135093344

IUPACN-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCc1ncc(CN(CCO)C(=O)c2scc3c2CCCC3)[nH]1
InChIInChI=1S/C16H21N3O2S/c1-11-17-8-13(18-11)9-19(6-7-20)16(21)15-14-5-3-2-4-12(14)10-22-15/h8,10,20H,2-7,9H2,1H3,(H,17,18)
InChIKeyYUVZNNXFZCSVSQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.29
Rot. Bonds5

About N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 135093344) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID135093344
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCc1ncc(CN(CCO)C(=O)c2scc3c2CCCC3)[nH]1
InChIInChI=1S/C16H21N3O2S/c1-11-17-8-13(18-11)9-19(6-7-20)16(21)15-14-5-3-2-4-12(14)10-22-15/h8,10,20H,2-7,9H2,1H3,(H,17,18)
InChIKeyYUVZNNXFZCSVSQ-UHFFFAOYSA-N
XLogP2.29
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 135093344) is N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is Cc1ncc(CN(CCO)C(=O)c2scc3c2CCCC3)[nH]1.
What is the InChIKey of N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is YUVZNNXFZCSVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-17-8-13(18-11)9-19(6-7-20)16(21)15-14-5-3-2-4-12(14)10-22-15/h8,10,20H,2-7,9H2,1H3,(H,17,18).
What are the key properties of N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 135093344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).