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

C20H25N3O4S2 — CID 3336052

IUPACmethyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCCN(CC)CC(=O)Nc1ccccc1SCC(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C20H25N3O4S2/c1-4-23(5-2)12-17(24)21-14-8-6-7-9-16(14)29-13-18(25)22-15-10-11-28-19(15)20(26)27-3/h6-11H,4-5,12-13H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyIQWGPJOOIDZSEW-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.55
Rot. Bonds10

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

methyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 3336052) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is methyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID3336052
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Namemethyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCCN(CC)CC(=O)Nc1ccccc1SCC(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C20H25N3O4S2/c1-4-23(5-2)12-17(24)21-14-8-6-7-9-16(14)29-13-18(25)22-15-10-11-28-19(15)20(26)27-3/h6-11H,4-5,12-13H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyIQWGPJOOIDZSEW-UHFFFAOYSA-N
XLogP3.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 3336052) is methyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is CCN(CC)CC(=O)Nc1ccccc1SCC(=O)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is IQWGPJOOIDZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-4-23(5-2)12-17(24)21-14-8-6-7-9-16(14)29-13-18(25)22-15-10-11-28-19(15)20(26)27-3/h6-11H,4-5,12-13H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of methyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3336052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).