2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H27N3O5S — CID 7905618

IUPAC2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C26H27N3O5S/c1-15(24(31)28-19-8-4-5-9-20(19)33-2)34-17-13-11-16(12-14-17)25(32)29-26-22(23(27)30)18-7-3-6-10-21(18)35-26/h4-5,8-9,11-15H,3,6-7,10H2,1-2H3,(H2,27,30)(H,28,31)(H,29,32)/t15-/m1/s1
InChIKeyZAUJSRUUQOAMDF-OAHLLOKOSA-N
MW493.59 g/mol
LogP4.39
Rot. Bonds8

About 2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7905618) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7905618
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C26H27N3O5S/c1-15(24(31)28-19-8-4-5-9-20(19)33-2)34-17-13-11-16(12-14-17)25(32)29-26-22(23(27)30)18-7-3-6-10-21(18)35-26/h4-5,8-9,11-15H,3,6-7,10H2,1-2H3,(H2,27,30)(H,28,31)(H,29,32)/t15-/m1/s1
InChIKeyZAUJSRUUQOAMDF-OAHLLOKOSA-N
XLogP4.39
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4591423
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-[[4-(difluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17460626
2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3599937
2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 40773996
2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1293750
2-[2-(2-nitrophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4943749
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
(2R)-2-(4-methoxyphenoxy)-N-(2-methoxyphenyl)propanamide
CID 925101
N-(2,5-dichlorophenyl)-4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzamide
CID 4248246
2-amino-N-(2-methoxyphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 17380384

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7905618) is 2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1.
What is the InChIKey of 2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZAUJSRUUQOAMDF-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-15(24(31)28-19-8-4-5-9-20(19)33-2)34-17-13-11-16(12-14-17)25(32)29-26-22(23(27)30)18-7-3-6-10-21(18)35-26/h4-5,8-9,11-15H,3,6-7,10H2,1-2H3,(H2,27,30)(H,28,31)(H,29,32)/t15-/m1/s1.
What are the key properties of 2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7905618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).