propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C23H29N5O4S3 — CID 19721344

IUPACpropan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCc1scc(-c2nnc(SCC(=O)Nc3sc(C(N)=O)c(C)c3C(=O)OC(C)C)n2C(C)C)c1C
InChIInChI=1S/C23H29N5O4S3/c1-10(2)28-20(15-8-33-14(7)12(15)5)26-27-23(28)34-9-16(29)25-21-17(22(31)32-11(3)4)13(6)18(35-21)19(24)30/h8,10-11H,9H2,1-7H3,(H2,24,30)(H,25,29)
InChIKeyIOGSDBGKPYYCBU-UHFFFAOYSA-N
MW535.72 g/mol
LogP4.97
Rot. Bonds9

About propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19721344) has the molecular formula C23H29N5O4S3 and a molecular weight of 535.72 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19721344
Molecular FormulaC23H29N5O4S3
Molecular Weight535.72 g/mol
Exact Mass535.14
IUPAC Namepropan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCc1scc(-c2nnc(SCC(=O)Nc3sc(C(N)=O)c(C)c3C(=O)OC(C)C)n2C(C)C)c1C
InChIInChI=1S/C23H29N5O4S3/c1-10(2)28-20(15-8-33-14(7)12(15)5)26-27-23(28)34-9-16(29)25-21-17(22(31)32-11(3)4)13(6)18(35-21)19(24)30/h8,10-11H,9H2,1-7H3,(H2,24,30)(H,25,29)
InChIKeyIOGSDBGKPYYCBU-UHFFFAOYSA-N
XLogP4.97
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.72
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19723919
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19719817
propan-2-yl 2-[[2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19725199
dimethyl 5-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19721941
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19723918
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17307597
diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19722483
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 17266498
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19722623
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
methyl 5-(dimethylcarbamoyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19720741
2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19721384

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 19721344) is propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is Cc1scc(-c2nnc(SCC(=O)Nc3sc(C(N)=O)c(C)c3C(=O)OC(C)C)n2C(C)C)c1C.
What is the InChIKey of propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is IOGSDBGKPYYCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S3/c1-10(2)28-20(15-8-33-14(7)12(15)5)26-27-23(28)34-9-16(29)25-21-17(22(31)32-11(3)4)13(6)18(35-21)19(24)30/h8,10-11H,9H2,1-7H3,(H2,24,30)(H,25,29).
What are the key properties of propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 535.72 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19721344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).