ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C21H25N5O4S3 — CID 19718012

IUPACethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)nnc1-c1csc(C)c1
InChIInChI=1S/C21H25N5O4S3/c1-5-7-26-18(13-8-11(3)31-9-13)24-25-21(26)32-10-14(27)23-19-15(20(29)30-6-2)12(4)16(33-19)17(22)28/h8-9H,5-7,10H2,1-4H3,(H2,22,28)(H,23,27)
InChIKeyYKJGTFIHOIJEOH-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.10
Rot. Bonds10

About ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19718012) has the molecular formula C21H25N5O4S3 and a molecular weight of 507.66 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID19718012
Molecular FormulaC21H25N5O4S3
Molecular Weight507.66 g/mol
Exact Mass507.11
IUPAC Nameethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)nnc1-c1csc(C)c1
InChIInChI=1S/C21H25N5O4S3/c1-5-7-26-18(13-8-11(3)31-9-13)24-25-21(26)32-10-14(27)23-19-15(20(29)30-6-2)12(4)16(33-19)17(22)28/h8-9H,5-7,10H2,1-4H3,(H2,22,28)(H,23,27)
InChIKeyYKJGTFIHOIJEOH-UHFFFAOYSA-N
XLogP4.10
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

dimethyl 5-[[2-[[5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19718889
methyl 2-[[2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17378296
methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19718875
ethyl 5-carbamoyl-2-[[2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19730991
diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19716687
ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19729388
methyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19717487
ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17302108
N-(4-methoxyphenyl)-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718051
ethyl 5-carbamoyl-2-[[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19728757
2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6467051
dimethyl 5-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19721187

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19718012) is ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)nnc1-c1csc(C)c1.
What is the InChIKey of ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is YKJGTFIHOIJEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S3/c1-5-7-26-18(13-8-11(3)31-9-13)24-25-21(26)32-10-14(27)23-19-15(20(29)30-6-2)12(4)16(33-19)17(22)28/h8-9H,5-7,10H2,1-4H3,(H2,22,28)(H,23,27).
What are the key properties of ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 507.66 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19718012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).