N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C14H21NOS — CID 841698

IUPACN-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(CC)NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C14H21NOS/c1-3-10(4-2)15-14(16)12-9-17-13-8-6-5-7-11(12)13/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyKMLPFOFEQIPFTR-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.55
Rot. Bonds4

About N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 841698) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID841698
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(CC)NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C14H21NOS/c1-3-10(4-2)15-14(16)12-9-17-13-8-6-5-7-11(12)13/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyKMLPFOFEQIPFTR-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 841698) is N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(CC)NC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KMLPFOFEQIPFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-3-10(4-2)15-14(16)12-9-17-13-8-6-5-7-11(12)13/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 251.39 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 841698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).