N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide

C17H22N2O2S — CID 139013451

IUPACN-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide
SMILESO=C(NCC1CCCN1CCCO)c1cccc2ccsc12
InChIInChI=1S/C17H22N2O2S/c20-10-3-9-19-8-2-5-14(19)12-18-17(21)15-6-1-4-13-7-11-22-16(13)15/h1,4,6-7,11,14,20H,2-3,5,8-10,12H2,(H,18,21)
InChIKeyNHQVYFODFDGUFT-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.48
Rot. Bonds6

About N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide

N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide (PubChem CID 139013451) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide
PubChem CID139013451
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide
SMILESO=C(NCC1CCCN1CCCO)c1cccc2ccsc12
InChIInChI=1S/C17H22N2O2S/c20-10-3-9-19-8-2-5-14(19)12-18-17(21)15-6-1-4-13-7-11-22-16(13)15/h1,4,6-7,11,14,20H,2-3,5,8-10,12H2,(H,18,21)
InChIKeyNHQVYFODFDGUFT-UHFFFAOYSA-N
XLogP2.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
CID 122151809
N-(2-chloroethyl)-1-benzothiophene-7-carboxamide
CID 130770736
N-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole-7-carboxamide
CID 103707474
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-hydroxy-2-methoxybenzamide
CID 52947113
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 70549576
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
CID 51947532
N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzodioxole-4-carboxamide
CID 54166911
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)benzamide
CID 71304903
N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 20544751
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid
CID 20544695
2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137909
2-fluoro-3-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81480197

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide?
The IUPAC name of N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide (CID 139013451) is N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide.
What is the SMILES notation for N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide?
The canonical SMILES for N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide is O=C(NCC1CCCN1CCCO)c1cccc2ccsc12.
What is the InChIKey of N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide?
The InChIKey is NHQVYFODFDGUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c20-10-3-9-19-8-2-5-14(19)12-18-17(21)15-6-1-4-13-7-11-22-16(13)15/h1,4,6-7,11,14,20H,2-3,5,8-10,12H2,(H,18,21).
What are the key properties of N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide?
N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide is sourced from PubChem (CID 139013451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).