methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate

C19H21N3O4S2 — CID 3728208

IUPACmethyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESC=CCNCC(=O)Nc1ccccc1SCC(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C19H21N3O4S2/c1-3-9-20-11-16(23)21-13-6-4-5-7-15(13)28-12-17(24)22-14-8-10-27-18(14)19(25)26-2/h3-8,10,20H,1,9,11-12H2,2H3,(H,21,23)(H,22,24)
InChIKeyACMFVKZYFYPHJX-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.98
Rot. Bonds10

About methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 3728208) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID3728208
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Namemethyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESC=CCNCC(=O)Nc1ccccc1SCC(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C19H21N3O4S2/c1-3-9-20-11-16(23)21-13-6-4-5-7-15(13)28-12-17(24)22-14-8-10-27-18(14)19(25)26-2/h3-8,10,20H,1,9,11-12H2,2H3,(H,21,23)(H,22,24)
InChIKeyACMFVKZYFYPHJX-UHFFFAOYSA-N
XLogP2.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 3728208) is methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is C=CCNCC(=O)Nc1ccccc1SCC(=O)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is ACMFVKZYFYPHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-3-9-20-11-16(23)21-13-6-4-5-7-15(13)28-12-17(24)22-14-8-10-27-18(14)19(25)26-2/h3-8,10,20H,1,9,11-12H2,2H3,(H,21,23)(H,22,24).
What are the key properties of methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-[[2-(prop-2-enylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3728208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).