methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H23NO4S — CID 16651013

IUPACmethyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Oc3cccc(C)c3)cc2)sc2c1CCCC2
InChIInChI=1S/C24H23NO4S/c1-15-6-5-7-18(14-15)29-17-12-10-16(11-13-17)22(26)25-23-21(24(27)28-2)19-8-3-4-9-20(19)30-23/h5-7,10-14H,3-4,8-9H2,1-2H3,(H,25,26)
InChIKeySFNFQMMTGQZADD-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.77
Rot. Bonds5

About methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 16651013) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID16651013
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Namemethyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Oc3cccc(C)c3)cc2)sc2c1CCCC2
InChIInChI=1S/C24H23NO4S/c1-15-6-5-7-18(14-15)29-17-12-10-16(11-13-17)22(26)25-23-21(24(27)28-2)19-8-3-4-9-20(19)30-23/h5-7,10-14H,3-4,8-9H2,1-2H3,(H,25,26)
InChIKeySFNFQMMTGQZADD-UHFFFAOYSA-N
XLogP5.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19488276
methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4956509
methyl 2-[(2,4,6-trimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 718811
methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508602
methyl 2-[(4-cyanobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4172978
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 16651013) is methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(Oc3cccc(C)c3)cc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SFNFQMMTGQZADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-15-6-5-7-18(14-15)29-17-12-10-16(11-13-17)22(26)25-23-21(24(27)28-2)19-8-3-4-9-20(19)30-23/h5-7,10-14H,3-4,8-9H2,1-2H3,(H,25,26).
What are the key properties of methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16651013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).