methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H27N3O3S3 — CID 19317585

IUPACmethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)sc2c1CCCC2
InChIInChI=1S/C26H27N3O3S3/c1-16-10-12-17(13-11-16)27-26(33)28-18-6-5-7-19(14-18)34-15-22(30)29-24-23(25(31)32-2)20-8-3-4-9-21(20)35-24/h5-7,10-14H,3-4,8-9,15H2,1-2H3,(H,29,30)(H2,27,28,33)
InChIKeyMIXXMJIKIQIPDS-UHFFFAOYSA-N
MW525.72 g/mol
LogP6.26
Rot. Bonds7

About methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19317585) has the molecular formula C26H27N3O3S3 and a molecular weight of 525.72 g/mol. Its IUPAC name is methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19317585
Molecular FormulaC26H27N3O3S3
Molecular Weight525.72 g/mol
Exact Mass525.12
IUPAC Namemethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)sc2c1CCCC2
InChIInChI=1S/C26H27N3O3S3/c1-16-10-12-17(13-11-16)27-26(33)28-18-6-5-7-19(14-18)34-15-22(30)29-24-23(25(31)32-2)20-8-3-4-9-21(20)35-24/h5-7,10-14H,3-4,8-9,15H2,1-2H3,(H,29,30)(H2,27,28,33)
InChIKeyMIXXMJIKIQIPDS-UHFFFAOYSA-N
XLogP6.26
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19317444
methyl 6-benzyl-2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 19317583
methyl 2-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18911386
4-[3-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18898268
4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18898258
methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18912056
methyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18894574
methyl 2-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909152
2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897728
6-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897862
methyl 2-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909140
methyl 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18910724

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19317585) is methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MIXXMJIKIQIPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S3/c1-16-10-12-17(13-11-16)27-26(33)28-18-6-5-7-19(14-18)34-15-22(30)29-24-23(25(31)32-2)20-8-3-4-9-21(20)35-24/h5-7,10-14H,3-4,8-9,15H2,1-2H3,(H,29,30)(H2,27,28,33).
What are the key properties of methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 525.72 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19317585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).