ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate

C14H17N3O3S3 — CID 17391582

IUPACethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(SC)s2)c1C
InChIInChI=1S/C14H17N3O3S3/c1-5-20-12(19)10-7(2)11(15-8(10)3)9(18)6-22-14-17-16-13(21-4)23-14/h15H,5-6H2,1-4H3
InChIKeyKNCOJMWBNZFVES-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.36
Rot. Bonds7

About ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 17391582) has the molecular formula C14H17N3O3S3 and a molecular weight of 371.51 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID17391582
Molecular FormulaC14H17N3O3S3
Molecular Weight371.51 g/mol
Exact Mass371.04
IUPAC Nameethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(SC)s2)c1C
InChIInChI=1S/C14H17N3O3S3/c1-5-20-12(19)10-7(2)11(15-8(10)3)9(18)6-22-14-17-16-13(21-4)23-14/h15H,5-6H2,1-4H3
InChIKeyKNCOJMWBNZFVES-UHFFFAOYSA-N
XLogP3.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate 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

ethyl 5-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8674527
ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2478246
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2663016
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate
CID 42153889
ethyl 4-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16600930
ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3432551
ethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 7362616
ethyl 5-[2-(4-bromophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3686873
ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8837200
ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3924028
ethyl 2,4-dimethyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3670675

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (CID 17391582) is ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(SC)s2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is KNCOJMWBNZFVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S3/c1-5-20-12(19)10-7(2)11(15-8(10)3)9(18)6-22-14-17-16-13(21-4)23-14/h15H,5-6H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 371.51 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17391582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).