2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide

C19H20ClN5O3S2 — CID 16500863

IUPAC2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESCOCCCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccccc1Cl
InChIInChI=1S/C19H20ClN5O3S2/c1-28-9-4-8-25-17(12-5-2-3-6-14(12)20)23-24-19(25)30-11-15(26)22-18-13(16(21)27)7-10-29-18/h2-3,5-7,10H,4,8-9,11H2,1H3,(H2,21,27)(H,22,26)
InChIKeyNNWACDQXORVFEK-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.53
Rot. Bonds10

About 2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide

2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 16500863) has the molecular formula C19H20ClN5O3S2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
PubChem CID16500863
Molecular FormulaC19H20ClN5O3S2
Molecular Weight465.99 g/mol
Exact Mass465.07
IUPAC Name2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESCOCCCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccccc1Cl
InChIInChI=1S/C19H20ClN5O3S2/c1-28-9-4-8-25-17(12-5-2-3-6-14(12)20)23-24-19(25)30-11-15(26)22-18-13(16(21)27)7-10-29-18/h2-3,5-7,10H,4,8-9,11H2,1H3,(H2,21,27)(H,22,26)
InChIKeyNNWACDQXORVFEK-UHFFFAOYSA-N
XLogP3.53
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500867
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500854
N-(1-adamantyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500896
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 16500858
1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112774508
2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391863
N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide
CID 24576927
2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4843784
N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 24576925
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027782
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 7690351
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 24576919

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide (CID 16500863) is 2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide is COCCCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccccc1Cl.
What is the InChIKey of 2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is NNWACDQXORVFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3S2/c1-28-9-4-8-25-17(12-5-2-3-6-14(12)20)23-24-19(25)30-11-15(26)22-18-13(16(21)27)7-10-29-18/h2-3,5-7,10H,4,8-9,11H2,1H3,(H2,21,27)(H,22,26).
What are the key properties of 2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 465.99 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 16500863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).