methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H23N3O3S3 — CID 23970482

IUPACmethyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2nnc(C)s2)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C22H23N3O3S3/c1-12(29-22-25-24-13(2)30-22)19(26)23-20-18(21(27)28-3)16-10-9-15(11-17(16)31-20)14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,23,26)
InChIKeyZKWYOSRDBPWCRW-UHFFFAOYSA-N
MW473.65 g/mol
LogP5.09
Rot. Bonds6

About methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23970482) has the molecular formula C22H23N3O3S3 and a molecular weight of 473.65 g/mol. Its IUPAC name is methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23970482
Molecular FormulaC22H23N3O3S3
Molecular Weight473.65 g/mol
Exact Mass473.09
IUPAC Namemethyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2nnc(C)s2)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C22H23N3O3S3/c1-12(29-22-25-24-13(2)30-22)19(26)23-20-18(21(27)28-3)16-10-9-15(11-17(16)31-20)14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,23,26)
InChIKeyZKWYOSRDBPWCRW-UHFFFAOYSA-N
XLogP5.09
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-acetamido-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22339816
4-[1-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292589
methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911619
ethyl 2-(2-methylpropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095083
methyl (6R)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970176
methyl (6S)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970177
methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970183
methyl 2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71668811
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911884
4-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid
CID 4569952
ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909904
trans-(1R,2R)-2-[[(6S)-3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1270349

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23970482) is methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2nnc(C)s2)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZKWYOSRDBPWCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S3/c1-12(29-22-25-24-13(2)30-22)19(26)23-20-18(21(27)28-3)16-10-9-15(11-17(16)31-20)14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 473.65 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23970482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).