methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate

C19H20N4O4S — CID 142617303

IUPACmethyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(N)cn3C)ccc2s1
InChIInChI=1S/C19H20N4O4S/c1-23-10-12(20)9-14(23)18(25)22-13-3-4-15-11(7-13)8-16(28-15)19(26)21-6-5-17(24)27-2/h3-4,7-10H,5-6,20H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyMLRWMBVJQIHSDT-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.37
Rot. Bonds6

About methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate

methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate (PubChem CID 142617303) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate
PubChem CID142617303
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Namemethyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(N)cn3C)ccc2s1
InChIInChI=1S/C19H20N4O4S/c1-23-10-12(20)9-14(23)18(25)22-13-3-4-15-11(7-13)8-16(28-15)19(26)21-6-5-17(24)27-2/h3-4,7-10H,5-6,20H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyMLRWMBVJQIHSDT-UHFFFAOYSA-N
XLogP2.37
TPSA115.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate (CID 142617303) is methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(N)cn3C)ccc2s1.
What is the InChIKey of methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate?
The InChIKey is MLRWMBVJQIHSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-23-10-12(20)9-14(23)18(25)22-13-3-4-15-11(7-13)8-16(28-15)19(26)21-6-5-17(24)27-2/h3-4,7-10H,5-6,20H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate?
methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate has a molecular weight of 400.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 142617303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).