N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide

C21H18N2O4S — CID 60517158

IUPACN-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
SMILESO=C(NCCNC(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccc(O)cc1
InChIInChI=1S/C21H18N2O4S/c24-15-7-5-13(6-8-15)20(25)22-9-10-23-21(26)18-11-14-12-27-17-4-2-1-3-16(17)19(14)28-18/h1-8,11,24H,9-10,12H2,(H,22,25)(H,23,26)
InChIKeyQWWKJOFVYQVCNM-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.17
Rot. Bonds5

About N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide

N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide (PubChem CID 60517158) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
PubChem CID60517158
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
SMILESO=C(NCCNC(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccc(O)cc1
InChIInChI=1S/C21H18N2O4S/c24-15-7-5-13(6-8-15)20(25)22-9-10-23-21(26)18-11-14-12-27-17-4-2-1-3-16(17)19(14)28-18/h1-8,11,24H,9-10,12H2,(H,22,25)(H,23,26)
InChIKeyQWWKJOFVYQVCNM-UHFFFAOYSA-N
XLogP3.17
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide (CID 60517158) is N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide is O=C(NCCNC(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccc(O)cc1.
What is the InChIKey of N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide?
The InChIKey is QWWKJOFVYQVCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-15-7-5-13(6-8-15)20(25)22-9-10-23-21(26)18-11-14-12-27-17-4-2-1-3-16(17)19(14)28-18/h1-8,11,24H,9-10,12H2,(H,22,25)(H,23,26).
What are the key properties of N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide?
N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 60517158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).