N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide

C23H21NO2S — CID 56675937

IUPACN-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide
SMILESCC1(C)C=Cc2cc(CN(C(=O)c3cccs3)c3ccccc3)ccc2O1
InChIInChI=1S/C23H21NO2S/c1-23(2)13-12-18-15-17(10-11-20(18)26-23)16-24(19-7-4-3-5-8-19)22(25)21-9-6-14-27-21/h3-15H,16H2,1-2H3
InChIKeyVPAVPWQURSPIMD-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.78
Rot. Bonds4

About N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide

N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide (PubChem CID 56675937) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide
PubChem CID56675937
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC NameN-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide
SMILESCC1(C)C=Cc2cc(CN(C(=O)c3cccs3)c3ccccc3)ccc2O1
InChIInChI=1S/C23H21NO2S/c1-23(2)13-12-18-15-17(10-11-20(18)26-23)16-24(19-7-4-3-5-8-19)22(25)21-9-6-14-27-21/h3-15H,16H2,1-2H3
InChIKeyVPAVPWQURSPIMD-UHFFFAOYSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide?
The IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide (CID 56675937) is N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide is CC1(C)C=Cc2cc(CN(C(=O)c3cccs3)c3ccccc3)ccc2O1.
What is the InChIKey of N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide?
The InChIKey is VPAVPWQURSPIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-23(2)13-12-18-15-17(10-11-20(18)26-23)16-24(19-7-4-3-5-8-19)22(25)21-9-6-14-27-21/h3-15H,16H2,1-2H3.
What are the key properties of N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide?
N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide has a molecular weight of 375.49 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 56675937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).