2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H24ClN5O3S2 — CID 19631808

IUPAC2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CSc3nnc(COc4ccccc4Cl)n3C)c2C(N)=O)C1
InChIInChI=1S/C22H24ClN5O3S2/c1-12-7-8-13-16(9-12)33-21(19(13)20(24)30)25-18(29)11-32-22-27-26-17(28(22)2)10-31-15-6-4-3-5-14(15)23/h3-6,12H,7-11H2,1-2H3,(H2,24,30)(H,25,29)
InChIKeyCINKHTFPBKYULY-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.06
Rot. Bonds8

About 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 19631808) has the molecular formula C22H24ClN5O3S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID19631808
Molecular FormulaC22H24ClN5O3S2
Molecular Weight506.05 g/mol
Exact Mass505.10
IUPAC Name2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CSc3nnc(COc4ccccc4Cl)n3C)c2C(N)=O)C1
InChIInChI=1S/C22H24ClN5O3S2/c1-12-7-8-13-16(9-12)33-21(19(13)20(24)30)25-18(29)11-32-22-27-26-17(28(22)2)10-31-15-6-4-3-5-14(15)23/h3-6,12H,7-11H2,1-2H3,(H2,24,30)(H,25,29)
InChIKeyCINKHTFPBKYULY-UHFFFAOYSA-N
XLogP4.06
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17305295
ethyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17268184
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19631892
2-[[2-[[5-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17303974
2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19631999
methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21166975
ethyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17302908
ethyl 2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17375401
2-[[2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19640431
6-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19727766
2-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21165994
(6S)-2-[[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40919483

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 19631808) is 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)CSc3nnc(COc4ccccc4Cl)n3C)c2C(N)=O)C1.
What is the InChIKey of 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CINKHTFPBKYULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S2/c1-12-7-8-13-16(9-12)33-21(19(13)20(24)30)25-18(29)11-32-22-27-26-17(28(22)2)10-31-15-6-4-3-5-14(15)23/h3-6,12H,7-11H2,1-2H3,(H2,24,30)(H,25,29).
What are the key properties of 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 506.05 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 19631808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).