N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide

C21H24N2O3S — CID 110212898

IUPACN-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide
SMILESCCN1CCC2(CCC1=O)CC(NC(=O)c1cccs1)c1ccccc1O2
InChIInChI=1S/C21H24N2O3S/c1-2-23-12-11-21(10-9-19(23)24)14-16(15-6-3-4-7-17(15)26-21)22-20(25)18-8-5-13-27-18/h3-8,13,16H,2,9-12,14H2,1H3,(H,22,25)
InChIKeyZNGSHDWCLSYVPO-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.77
Rot. Bonds3

About N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide

N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide (PubChem CID 110212898) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide
PubChem CID110212898
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide
SMILESCCN1CCC2(CCC1=O)CC(NC(=O)c1cccs1)c1ccccc1O2
InChIInChI=1S/C21H24N2O3S/c1-2-23-12-11-21(10-9-19(23)24)14-16(15-6-3-4-7-17(15)26-21)22-20(25)18-8-5-13-27-18/h3-8,13,16H,2,9-12,14H2,1H3,(H,22,25)
InChIKeyZNGSHDWCLSYVPO-UHFFFAOYSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide (CID 110212898) is N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide is CCN1CCC2(CCC1=O)CC(NC(=O)c1cccs1)c1ccccc1O2.
What is the InChIKey of N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide?
The InChIKey is ZNGSHDWCLSYVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-2-23-12-11-21(10-9-19(23)24)14-16(15-6-3-4-7-17(15)26-21)22-20(25)18-8-5-13-27-18/h3-8,13,16H,2,9-12,14H2,1H3,(H,22,25).
What are the key properties of N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide?
N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 110212898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).