N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H26N2O3S — CID 119037260

IUPACN-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC(CO)C1CCOC1)c1c(-n2cccc2)sc2c1CCCC2
InChIInChI=1S/C20H26N2O3S/c23-12-15(14-7-10-25-13-14)11-21-19(24)18-16-5-1-2-6-17(16)26-20(18)22-8-3-4-9-22/h3-4,8-9,14-15,23H,1-2,5-7,10-13H2,(H,21,24)
InChIKeyREMSSGKDLINBHH-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.79
Rot. Bonds6

About N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 119037260) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID119037260
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC(CO)C1CCOC1)c1c(-n2cccc2)sc2c1CCCC2
InChIInChI=1S/C20H26N2O3S/c23-12-15(14-7-10-25-13-14)11-21-19(24)18-16-5-1-2-6-17(16)26-20(18)22-8-3-4-9-22/h3-4,8-9,14-15,23H,1-2,5-7,10-13H2,(H,21,24)
InChIKeyREMSSGKDLINBHH-UHFFFAOYSA-N
XLogP2.79
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]-5-methyl-2-pyrrol-1-ylbenzamide
CID 100644638
N-[3-(2-methoxyethoxy)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52524860
N-[(2-chlorophenyl)methyl]-2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 20885010
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 56538042
2-ethyl-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]benzamide
CID 100644821
N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55511475
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46533257
N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26720387
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26954653
[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 111695004
piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 36675721
methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 30118416

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 119037260) is N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCC(CO)C1CCOC1)c1c(-n2cccc2)sc2c1CCCC2.
What is the InChIKey of N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is REMSSGKDLINBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c23-12-15(14-7-10-25-13-14)11-21-19(24)18-16-5-1-2-6-17(16)26-20(18)22-8-3-4-9-22/h3-4,8-9,14-15,23H,1-2,5-7,10-13H2,(H,21,24).
What are the key properties of N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 374.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 119037260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).