methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate

C13H15N3O3S2 — CID 51091396

IUPACmethyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnc(N2CCCC2)s1
InChIInChI=1S/C13H15N3O3S2/c1-18-11(17)9-4-7-19-10(9)8-20-13-15-14-12(21-13)16-5-2-3-6-16/h4,7H,2-3,5-6,8H2,1H3
InChIKeyDYPIPIWNWWZIOW-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.81
Rot. Bonds5

About methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate

methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 51091396) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate
PubChem CID51091396
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Namemethyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnc(N2CCCC2)s1
InChIInChI=1S/C13H15N3O3S2/c1-18-11(17)9-4-7-19-10(9)8-20-13-15-14-12(21-13)16-5-2-3-6-16/h4,7H,2-3,5-6,8H2,1H3
InChIKeyDYPIPIWNWWZIOW-UHFFFAOYSA-N
XLogP2.81
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate with MolForge

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Related Compounds

2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60713045
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43352580
methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate
CID 51075342
N-methyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 47365036
methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 71907307
methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620978
methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620958
methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 47945221
N-[4-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]acetamide
CID 60563913
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55997675
methyl 2-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 24620960
methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 43213432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate (CID 51091396) is methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate is COC(=O)c1ccoc1CSc1nnc(N2CCCC2)s1.
What is the InChIKey of methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is DYPIPIWNWWZIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-18-11(17)9-4-7-19-10(9)8-20-13-15-14-12(21-13)16-5-2-3-6-16/h4,7H,2-3,5-6,8H2,1H3.
What are the key properties of methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate?
methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 325.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 51091396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).