2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H25BrN2O4S — CID 3284607

IUPAC2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(COc1ccc(Br)cc1)Nc1sc2c(c1C(=O)NCC1CCCO1)CCCC2
InChIInChI=1S/C22H25BrN2O4S/c23-14-7-9-15(10-8-14)29-13-19(26)25-22-20(17-5-1-2-6-18(17)30-22)21(27)24-12-16-4-3-11-28-16/h7-10,16H,1-6,11-13H2,(H,24,27)(H,25,26)
InChIKeyOVUOARLXRQRGAB-UHFFFAOYSA-N
MW493.42 g/mol
LogP4.32
Rot. Bonds7

About 2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3284607) has the molecular formula C22H25BrN2O4S and a molecular weight of 493.42 g/mol. Its IUPAC name is 2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3284607
Molecular FormulaC22H25BrN2O4S
Molecular Weight493.42 g/mol
Exact Mass492.07
IUPAC Name2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(COc1ccc(Br)cc1)Nc1sc2c(c1C(=O)NCC1CCCO1)CCCC2
InChIInChI=1S/C22H25BrN2O4S/c23-14-7-9-15(10-8-14)29-13-19(26)25-22-20(17-5-1-2-6-18(17)30-22)21(27)24-12-16-4-3-11-28-16/h7-10,16H,1-6,11-13H2,(H,24,27)(H,25,26)
InChIKeyOVUOARLXRQRGAB-UHFFFAOYSA-N
XLogP4.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-methylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146543
2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1281596
2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18861047
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
methyl 2-[[2-(4-bromophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2789289
2-[(4-fluorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40566589
2-[(3,4-dimethoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6559363
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542
2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860840
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 42888792

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3284607) is 2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(COc1ccc(Br)cc1)Nc1sc2c(c1C(=O)NCC1CCCO1)CCCC2.
What is the InChIKey of 2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OVUOARLXRQRGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4S/c23-14-7-9-15(10-8-14)29-13-19(26)25-22-20(17-5-1-2-6-18(17)30-22)21(27)24-12-16-4-3-11-28-16/h7-10,16H,1-6,11-13H2,(H,24,27)(H,25,26).
What are the key properties of 2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 493.42 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3284607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).