methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate

C23H21NO4S — CID 55513902

IUPACmethyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C23H21NO4S/c1-27-21(25)11-12-24(14-16-7-3-2-4-8-16)23(26)20-13-17-15-28-19-10-6-5-9-18(19)22(17)29-20/h2-10,13H,11-12,14-15H2,1H3
InChIKeyKOMVJDOYOAQXGA-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.51
Rot. Bonds6

About methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate

methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate (PubChem CID 55513902) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate
PubChem CID55513902
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Namemethyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C23H21NO4S/c1-27-21(25)11-12-24(14-16-7-3-2-4-8-16)23(26)20-13-17-15-28-19-10-6-5-9-18(19)22(17)29-20/h2-10,13H,11-12,14-15H2,1H3
InChIKeyKOMVJDOYOAQXGA-UHFFFAOYSA-N
XLogP4.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate (CID 55513902) is methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)c1cc2c(s1)-c1ccccc1OC2.
What is the InChIKey of methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate?
The InChIKey is KOMVJDOYOAQXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-27-21(25)11-12-24(14-16-7-3-2-4-8-16)23(26)20-13-17-15-28-19-10-6-5-9-18(19)22(17)29-20/h2-10,13H,11-12,14-15H2,1H3.
What are the key properties of methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate?
methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate has a molecular weight of 407.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 55513902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).