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

C17H24N4O3S2 — CID 42153889

IUPACethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc(NCC(C)C)s2)c1C
InChIInChI=1S/C17H24N4O3S2/c1-6-24-15(23)14-10(4)13(11(5)19-14)12(22)8-25-17-21-20-16(26-17)18-7-9(2)3/h9,19H,6-8H2,1-5H3,(H,18,20)
InChIKeySIDOSBFGLZNHFY-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.70
Rot. Bonds9

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

ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 42153889) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID42153889
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Nameethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc(NCC(C)C)s2)c1C
InChIInChI=1S/C17H24N4O3S2/c1-6-24-15(23)14-10(4)13(11(5)19-14)12(22)8-25-17-21-20-16(26-17)18-7-9(2)3/h9,19H,6-8H2,1-5H3,(H,18,20)
InChIKeySIDOSBFGLZNHFY-UHFFFAOYSA-N
XLogP3.70
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 17391582
ethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55866645
N-ethyl-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27987886
ethyl 4-cyclopropyl-2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 27987939
ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2431070
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2090522
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 9379650
N-acetyl-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9379661
ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate
CID 2310838

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate (CID 42153889) is ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc(NCC(C)C)s2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SIDOSBFGLZNHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-6-24-15(23)14-10(4)13(11(5)19-14)12(22)8-25-17-21-20-16(26-17)18-7-9(2)3/h9,19H,6-8H2,1-5H3,(H,18,20).
What are the key properties of ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 396.54 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42153889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).