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

C27H29N3O4S — CID 4591423

IUPAC2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)C(C)Oc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)c1
InChIInChI=1S/C27H29N3O4S/c1-15-8-9-16(2)21(14-15)29-25(32)17(3)34-19-12-10-18(11-13-19)26(33)30-27-23(24(28)31)20-6-4-5-7-22(20)35-27/h8-14,17H,4-7H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)
InChIKeyFELNINQZFGCQRN-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.00
Rot. Bonds7

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

2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4591423) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4591423
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)C(C)Oc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)c1
InChIInChI=1S/C27H29N3O4S/c1-15-8-9-16(2)21(14-15)29-25(32)17(3)34-19-12-10-18(11-13-19)26(33)30-27-23(24(28)31)20-6-4-5-7-22(20)35-27/h8-14,17H,4-7H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)
InChIKeyFELNINQZFGCQRN-UHFFFAOYSA-N
XLogP5.00
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7905618
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5122665
2-[[4-(difluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17460626
2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1293750
ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905703
ethyl 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5045008
ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99679922
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
N-methyl-2-[(4-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1157522
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
(2R)-N-(2,5-dimethylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 719385

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4591423) is 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(C)c(NC(=O)C(C)Oc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)c1.
What is the InChIKey of 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FELNINQZFGCQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-15-8-9-16(2)21(14-15)29-25(32)17(3)34-19-12-10-18(11-13-19)26(33)30-27-23(24(28)31)20-6-4-5-7-22(20)35-27/h8-14,17H,4-7H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33).
What are the key properties of 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4591423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).