2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide

C18H15Cl2N5O2S2 — CID 4843784

IUPAC2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESC=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N5O2S2/c1-2-6-25-16(11-4-3-10(19)8-13(11)20)23-24-18(25)29-9-14(26)22-17-12(15(21)27)5-7-28-17/h2-5,7-8H,1,6,9H2,(H2,21,27)(H,22,26)
InChIKeyNIGVMZVHKWMBOB-UHFFFAOYSA-N
MW468.39 g/mol
LogP4.33
Rot. Bonds8

About 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide

2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 4843784) has the molecular formula C18H15Cl2N5O2S2 and a molecular weight of 468.39 g/mol. Its IUPAC name is 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
PubChem CID4843784
Molecular FormulaC18H15Cl2N5O2S2
Molecular Weight468.39 g/mol
Exact Mass467.00
IUPAC Name2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESC=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N5O2S2/c1-2-6-25-16(11-4-3-10(19)8-13(11)20)23-24-18(25)29-9-14(26)22-17-12(15(21)27)5-7-28-17/h2-5,7-8H,1,6,9H2,(H2,21,27)(H,22,26)
InChIKeyNIGVMZVHKWMBOB-UHFFFAOYSA-N
XLogP4.33
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19729069
N-carbamoyl-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7725680
N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378468
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 17301314
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 21378454
ethyl 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19729039
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 21378471
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378492
methyl 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17263567
N-(4-bromo-2-methylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378487
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 21378459
methyl 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19729020

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide (CID 4843784) is 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide is C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is NIGVMZVHKWMBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2S2/c1-2-6-25-16(11-4-3-10(19)8-13(11)20)23-24-18(25)29-9-14(26)22-17-12(15(21)27)5-7-28-17/h2-5,7-8H,1,6,9H2,(H2,21,27)(H,22,26).
What are the key properties of 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 468.39 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 4843784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).