N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

C25H25N3O4S — CID 4066077

IUPACN-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
SMILESCOc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1OC
InChIInChI=1S/C25H25N3O4S/c1-15-16(2)33-25(28-24(29)19-8-7-13-32-19)22(15)23(27-21-9-5-6-12-26-21)17-10-11-18(30-3)20(14-17)31-4/h5-14,23H,1-4H3,(H,26,27)(H,28,29)
InChIKeyRQASZRFUOZOPKW-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.82
Rot. Bonds8

About N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 4066077) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
PubChem CID4066077
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
SMILESCOc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1OC
InChIInChI=1S/C25H25N3O4S/c1-15-16(2)33-25(28-24(29)19-8-7-13-32-19)22(15)23(27-21-9-5-6-12-26-21)17-10-11-18(30-3)20(14-17)31-4/h5-14,23H,1-4H3,(H,26,27)(H,28,29)
InChIKeyRQASZRFUOZOPKW-UHFFFAOYSA-N
XLogP5.82
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (CID 4066077) is N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is COc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1OC.
What is the InChIKey of N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The InChIKey is RQASZRFUOZOPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-15-16(2)33-25(28-24(29)19-8-7-13-32-19)22(15)23(27-21-9-5-6-12-26-21)17-10-11-18(30-3)20(14-17)31-4/h5-14,23H,1-4H3,(H,26,27)(H,28,29).
What are the key properties of N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4066077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).