N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C19H28N2O2S — CID 53188075

IUPACN-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCCC(CC)NC(=O)C1CCc2sc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C19H28N2O2S/c1-3-15(4-2)20-18(22)13-7-8-16-14(11-13)12-17(24-16)19(23)21-9-5-6-10-21/h12-13,15H,3-11H2,1-2H3,(H,20,22)
InChIKeyHJBNXFDBRAAORI-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.39
Rot. Bonds5

About N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 53188075) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID53188075
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC NameN-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCCC(CC)NC(=O)C1CCc2sc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C19H28N2O2S/c1-3-15(4-2)20-18(22)13-7-8-16-14(11-13)12-17(24-16)19(23)21-9-5-6-10-21/h12-13,15H,3-11H2,1-2H3,(H,20,22)
InChIKeyHJBNXFDBRAAORI-UHFFFAOYSA-N
XLogP3.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109203
N-pentan-3-yl-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836469
N-propan-2-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188076
(5R)-N-cyclohexyl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109208
piperidin-1-yl-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 71836586
(5R)-N-(3-methoxypropyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108913
(5S)-2-(azepane-1-carbonyl)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109146
N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187912
N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836483
N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187917
N-methyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187846
[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
CID 95108666

Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 53188075) is N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is CCC(CC)NC(=O)C1CCc2sc(C(=O)N3CCCC3)cc2C1.
What is the InChIKey of N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is HJBNXFDBRAAORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-3-15(4-2)20-18(22)13-7-8-16-14(11-13)12-17(24-16)19(23)21-9-5-6-10-21/h12-13,15H,3-11H2,1-2H3,(H,20,22).
What are the key properties of N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 348.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 53188075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).