2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H30N2O5S — CID 1322025

IUPAC2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1O[C@H](C)C(=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2
InChIInChI=1S/C24H30N2O5S/c1-15(31-19-11-5-4-10-18(19)29-2)22(27)26-24-21(17-9-3-6-12-20(17)32-24)23(28)25-14-16-8-7-13-30-16/h4-5,10-11,15-16H,3,6-9,12-14H2,1-2H3,(H,25,28)(H,26,27)/t15-,16+/m1/s1
InChIKeyAYNXITSLZKVIBI-CVEARBPZSA-N
MW458.58 g/mol
LogP3.95
Rot. Bonds8

About 2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1322025) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1322025
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1O[C@H](C)C(=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2
InChIInChI=1S/C24H30N2O5S/c1-15(31-19-11-5-4-10-18(19)29-2)22(27)26-24-21(17-9-3-6-12-20(17)32-24)23(28)25-14-16-8-7-13-30-16/h4-5,10-11,15-16H,3,6-9,12-14H2,1-2H3,(H,25,28)(H,26,27)/t15-,16+/m1/s1
InChIKeyAYNXITSLZKVIBI-CVEARBPZSA-N
XLogP3.95
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dimethoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6559363
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542
2-[(4-fluorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40566589
2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1281493
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18848619
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43843651
N-ethyl-2-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297708
4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
CID 40775936
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
2-[(2-nitrobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1333390

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1322025) is 2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccccc1O[C@H](C)C(=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2.
What is the InChIKey of 2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AYNXITSLZKVIBI-CVEARBPZSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-15(31-19-11-5-4-10-18(19)29-2)22(27)26-24-21(17-9-3-6-12-20(17)32-24)23(28)25-14-16-8-7-13-30-16/h4-5,10-11,15-16H,3,6-9,12-14H2,1-2H3,(H,25,28)(H,26,27)/t15-,16+/m1/s1.
What are the key properties of 2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1322025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).