N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide

C25H25NO3S — CID 56658579

IUPACN-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide
SMILESCOc1c(CN(Cc2ccccc2)C(=O)c2cccs2)ccc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H25NO3S/c1-25(2)14-13-19-11-12-20(22(28-3)23(19)29-25)17-26(16-18-8-5-4-6-9-18)24(27)21-10-7-15-30-21/h4-15H,16-17H2,1-3H3
InChIKeyBPXRASDJNLGPLB-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.78
Rot. Bonds6

About N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide

N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide (PubChem CID 56658579) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide
PubChem CID56658579
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC NameN-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide
SMILESCOc1c(CN(Cc2ccccc2)C(=O)c2cccs2)ccc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H25NO3S/c1-25(2)14-13-19-11-12-20(22(28-3)23(19)29-25)17-26(16-18-8-5-4-6-9-18)24(27)21-10-7-15-30-21/h4-15H,16-17H2,1-3H3
InChIKeyBPXRASDJNLGPLB-UHFFFAOYSA-N
XLogP5.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide (CID 56658579) is N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide is COc1c(CN(Cc2ccccc2)C(=O)c2cccs2)ccc2c1OC(C)(C)C=C2.
What is the InChIKey of N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide?
The InChIKey is BPXRASDJNLGPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-25(2)14-13-19-11-12-20(22(28-3)23(19)29-25)17-26(16-18-8-5-4-6-9-18)24(27)21-10-7-15-30-21/h4-15H,16-17H2,1-3H3.
What are the key properties of N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide?
N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 56658579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).