methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C30H31N3O3S2 — CID 23914616

IUPACmethyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)[nH]2)sc2c1CCCC2
InChIInChI=1S/C30H31N3O3S2/c1-17-9-13-20(14-10-17)25-26(21-15-11-18(2)12-16-21)32-30(31-25)37-19(3)27(34)33-28-24(29(35)36-4)22-7-5-6-8-23(22)38-28/h9-16,19H,5-8H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyBQNRPUGZAYKWEF-UHFFFAOYSA-N
MW545.73 g/mol
LogP7.21
Rot. Bonds7

About methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23914616) has the molecular formula C30H31N3O3S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23914616
Molecular FormulaC30H31N3O3S2
Molecular Weight545.73 g/mol
Exact Mass545.18
IUPAC Namemethyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)[nH]2)sc2c1CCCC2
InChIInChI=1S/C30H31N3O3S2/c1-17-9-13-20(14-10-17)25-26(21-15-11-18(2)12-16-21)32-30(31-25)37-19(3)27(34)33-28-24(29(35)36-4)22-7-5-6-8-23(22)38-28/h9-16,19H,5-8H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyBQNRPUGZAYKWEF-UHFFFAOYSA-N
XLogP7.21
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23914612
methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23998266
methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23772402
ethyl 2-[[(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136865695
ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136865694
ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate
CID 23886555
methyl 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23998292
methyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23830387
methyl 2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911351
ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23745909
ethyl 2-[[(2R)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2114162
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23914616) is methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)[nH]2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BQNRPUGZAYKWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S2/c1-17-9-13-20(14-10-17)25-26(21-15-11-18(2)12-16-21)32-30(31-25)37-19(3)27(34)33-28-24(29(35)36-4)22-7-5-6-8-23(22)38-28/h9-16,19H,5-8H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 545.73 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23914616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).