(5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H23N3OS — CID 97148732

IUPAC(5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCCn1cc(CNC(=O)c2cc3c(s2)CC[C@@H](C)C3)cn1
InChIInChI=1S/C17H23N3OS/c1-3-6-20-11-13(10-19-20)9-18-17(21)16-8-14-7-12(2)4-5-15(14)22-16/h8,10-12H,3-7,9H2,1-2H3,(H,18,21)/t12-/m1/s1
InChIKeyAFPRKHFSOYHALU-GFCCVEGCSA-N
MW317.46 g/mol
LogP3.41
Rot. Bonds5

About (5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 97148732) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is (5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID97148732
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name(5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCCn1cc(CNC(=O)c2cc3c(s2)CC[C@@H](C)C3)cn1
InChIInChI=1S/C17H23N3OS/c1-3-6-20-11-13(10-19-20)9-18-17(21)16-8-14-7-12(2)4-5-15(14)22-16/h8,10-12H,3-7,9H2,1-2H3,(H,18,21)/t12-/m1/s1
InChIKeyAFPRKHFSOYHALU-GFCCVEGCSA-N
XLogP3.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 97148732) is (5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCCn1cc(CNC(=O)c2cc3c(s2)CC[C@@H](C)C3)cn1.
What is the InChIKey of (5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is AFPRKHFSOYHALU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-3-6-20-11-13(10-19-20)9-18-17(21)16-8-14-7-12(2)4-5-15(14)22-16/h8,10-12H,3-7,9H2,1-2H3,(H,18,21)/t12-/m1/s1.
What are the key properties of (5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 97148732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).