2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide

C19H18BrN5O2S2 — CID 19724575

IUPAC2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
SMILESCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccc(Br)o1
InChIInChI=1S/C19H18BrN5O2S2/c1-25-17(13-7-8-15(20)27-13)23-24-19(25)28-10-16(26)22-18-12(9-21)11-5-3-2-4-6-14(11)29-18/h7-8H,2-6,10H2,1H3,(H,22,26)
InChIKeyPSKPVYOUNGKFJR-UHFFFAOYSA-N
MW492.42 g/mol
LogP4.77
Rot. Bonds5

About 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide

2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (PubChem CID 19724575) has the molecular formula C19H18BrN5O2S2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
PubChem CID19724575
Molecular FormulaC19H18BrN5O2S2
Molecular Weight492.42 g/mol
Exact Mass491.01
IUPAC Name2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
SMILESCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccc(Br)o1
InChIInChI=1S/C19H18BrN5O2S2/c1-25-17(13-7-8-15(20)27-13)23-24-19(25)28-10-16(26)22-18-12(9-21)11-5-3-2-4-6-14(11)29-18/h7-8H,2-6,10H2,1H3,(H,22,26)
InChIKeyPSKPVYOUNGKFJR-UHFFFAOYSA-N
XLogP4.77
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2406462
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729974
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722052
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 19724674
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17270349
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722616
2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19725296
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013194
4-bromo-N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2968293
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724483
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19637845
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729829

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
The IUPAC name of 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (CID 19724575) is 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
The canonical SMILES for 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccc(Br)o1.
What is the InChIKey of 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
The InChIKey is PSKPVYOUNGKFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2S2/c1-25-17(13-7-8-15(20)27-13)23-24-19(25)28-10-16(26)22-18-12(9-21)11-5-3-2-4-6-14(11)29-18/h7-8H,2-6,10H2,1H3,(H,22,26).
What are the key properties of 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide has a molecular weight of 492.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is sourced from PubChem (CID 19724575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).