N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide

C23H25BrN4O2S2 — CID 2958287

IUPACN-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide
SMILESC=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1C(CC(C)C)NC(=O)c1cccs1
InChIInChI=1S/C23H25BrN4O2S2/c1-4-11-28-21(18(13-15(2)3)25-22(30)20-6-5-12-31-20)26-27-23(28)32-14-19(29)16-7-9-17(24)10-8-16/h4-10,12,15,18H,1,11,13-14H2,2-3H3,(H,25,30)
InChIKeyDURPVPUQLOUAGC-UHFFFAOYSA-N
MW533.52 g/mol
LogP5.78
Rot. Bonds11

About N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide

N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide (PubChem CID 2958287) has the molecular formula C23H25BrN4O2S2 and a molecular weight of 533.52 g/mol. Its IUPAC name is N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide
PubChem CID2958287
Molecular FormulaC23H25BrN4O2S2
Molecular Weight533.52 g/mol
Exact Mass532.06
IUPAC NameN-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide
SMILESC=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1C(CC(C)C)NC(=O)c1cccs1
InChIInChI=1S/C23H25BrN4O2S2/c1-4-11-28-21(18(13-15(2)3)25-22(30)20-6-5-12-31-20)26-27-23(28)32-14-19(29)16-7-9-17(24)10-8-16/h4-10,12,15,18H,1,11,13-14H2,2-3H3,(H,25,30)
InChIKeyDURPVPUQLOUAGC-UHFFFAOYSA-N
XLogP5.78
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-((4-phenethyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159394
N-[2-(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2212788
N-[2-(4-allyl-5-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2233849
Ethyl 2-[[4-benzyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159393
2-bromo-N-[1-(5-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6495227
N-{1-[5-({2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 6495245
N-{1-[4-ethyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 6495254
2-bromo-N-[1-(4-ethyl-5-{[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497664
1-(3-bromophenyl)-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 666132
N-[(5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
CID 1313606
N-[(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 2213091
N-{[4-ethyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide
CID 2213806

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide (CID 2958287) is N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide is C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1C(CC(C)C)NC(=O)c1cccs1.
What is the InChIKey of N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide?
The InChIKey is DURPVPUQLOUAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O2S2/c1-4-11-28-21(18(13-15(2)3)25-22(30)20-6-5-12-31-20)26-27-23(28)32-14-19(29)16-7-9-17(24)10-8-16/h4-10,12,15,18H,1,11,13-14H2,2-3H3,(H,25,30).
What are the key properties of N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide?
N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide has a molecular weight of 533.52 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide is sourced from PubChem (CID 2958287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).