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

C19H23N3O4S2 — CID 3751006

IUPACmethyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)CNC(C)C
InChIInChI=1S/C19H23N3O4S2/c1-12(2)20-10-16(23)21-13-6-4-5-7-15(13)28-11-17(24)22-14-8-9-27-18(14)19(25)26-3/h4-9,12,20H,10-11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyATAVQOUBPUNZFU-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.20
Rot. Bonds9

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

methyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 3751006) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID3751006
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Namemethyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)CNC(C)C
InChIInChI=1S/C19H23N3O4S2/c1-12(2)20-10-16(23)21-13-6-4-5-7-15(13)28-11-17(24)22-14-8-9-27-18(14)19(25)26-3/h4-9,12,20H,10-11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyATAVQOUBPUNZFU-UHFFFAOYSA-N
XLogP3.20
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 3751006) is methyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)CNC(C)C.
What is the InChIKey of methyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is ATAVQOUBPUNZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-12(2)20-10-16(23)21-13-6-4-5-7-15(13)28-11-17(24)22-14-8-9-27-18(14)19(25)26-3/h4-9,12,20H,10-11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of methyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-[[2-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.20, 9 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-(propan-2-ylamino)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3751006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).