3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

C12H13N3O2S3 — CID 77004764

IUPAC3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(C)c1nnc(SCc2cc(C=CC(=O)O)cs2)s1
InChIInChI=1S/C12H13N3O2S3/c1-15(2)11-13-14-12(20-11)19-7-9-5-8(6-18-9)3-4-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyHGGQJGDOCODWKG-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.06
Rot. Bonds6

About 3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77004764) has the molecular formula C12H13N3O2S3 and a molecular weight of 327.46 g/mol. Its IUPAC name is 3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77004764
Molecular FormulaC12H13N3O2S3
Molecular Weight327.46 g/mol
Exact Mass327.02
IUPAC Name3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(C)c1nnc(SCc2cc(C=CC(=O)O)cs2)s1
InChIInChI=1S/C12H13N3O2S3/c1-15(2)11-13-14-12(20-11)19-7-9-5-8(6-18-9)3-4-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyHGGQJGDOCODWKG-UHFFFAOYSA-N
XLogP3.06
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76938701
(E)-3-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 106924535
3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919008
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid
CID 63739211
(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 114000904
3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919013
3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76950775
(E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 107786483
3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77112725
3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76996239
(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107203704

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (CID 77004764) is 3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is CN(C)c1nnc(SCc2cc(C=CC(=O)O)cs2)s1.
What is the InChIKey of 3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is HGGQJGDOCODWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S3/c1-15(2)11-13-14-12(20-11)19-7-9-5-8(6-18-9)3-4-10(16)17/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 327.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77004764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).