ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate

C28H27BrClN5O4S — CID 16728244

IUPACethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(Br)n2-c2ccc(CC)c3ccccc23)c(Cl)c1
InChIInChI=1S/C28H27BrClN5O4S/c1-4-17-11-13-23(20-9-7-6-8-19(17)20)35-27(29)32-33-28(35)40-16-24(36)31-22-12-10-18(14-21(22)30)26(38)34(3)15-25(37)39-5-2/h6-14H,4-5,15-16H2,1-3H3,(H,31,36)
InChIKeyNOYRVCXXXAZQCK-UHFFFAOYSA-N
MW644.98 g/mol
LogP5.76
Rot. Bonds10

About ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate

ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate (PubChem CID 16728244) has the molecular formula C28H27BrClN5O4S and a molecular weight of 644.98 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate
PubChem CID16728244
Molecular FormulaC28H27BrClN5O4S
Molecular Weight644.98 g/mol
Exact Mass643.07
IUPAC Nameethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(Br)n2-c2ccc(CC)c3ccccc23)c(Cl)c1
InChIInChI=1S/C28H27BrClN5O4S/c1-4-17-11-13-23(20-9-7-6-8-19(17)20)35-27(29)32-33-28(35)40-16-24(36)31-22-12-10-18(14-21(22)30)26(38)34(3)15-25(37)39-5-2/h6-14H,4-5,15-16H2,1-3H3,(H,31,36)
InChIKeyNOYRVCXXXAZQCK-UHFFFAOYSA-N
XLogP5.76
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.98
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate with MolForge

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Related Compounds

N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide
CID 16728270
4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide
CID 16728264
4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
CID 71727444
4-amino-3-chlorobenzoic acid;3-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;3-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;N-(2-chloro-4-methylphenyl)-2-hydroxyacetamide;methane
CID 159818284
N-(4-bromo-2-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126102094
3,5-dichloro-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 9378681
2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 70904485
ethyl 2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 9387386
3-chloro-4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 5275186
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-chlorophenyl)acetamide
CID 55464666
N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126095496
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7730969

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate (CID 16728244) is ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(Br)n2-c2ccc(CC)c3ccccc23)c(Cl)c1.
What is the InChIKey of ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate?
The InChIKey is NOYRVCXXXAZQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClN5O4S/c1-4-17-11-13-23(20-9-7-6-8-19(17)20)35-27(29)32-33-28(35)40-16-24(36)31-22-12-10-18(14-21(22)30)26(38)34(3)15-25(37)39-5-2/h6-14H,4-5,15-16H2,1-3H3,(H,31,36).
What are the key properties of ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate?
ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate has a molecular weight of 644.98 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate is sourced from PubChem (CID 16728244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).