N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C26H25N3O2S2 — CID 46740689

IUPACN-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESCSc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1
InChIInChI=1S/C26H25N3O2S2/c1-32-18-13-11-17(12-14-18)24(28-22-10-4-5-15-27-22)23-19-7-2-3-9-21(19)33-26(23)29-25(30)20-8-6-16-31-20/h4-6,8,10-16,24H,2-3,7,9H2,1H3,(H,27,28)(H,29,30)
InChIKeyRFCCIQRWSULTMU-UHFFFAOYSA-N
MW475.64 g/mol
LogP6.79
Rot. Bonds7

About N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 46740689) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
PubChem CID46740689
Molecular FormulaC26H25N3O2S2
Molecular Weight475.64 g/mol
Exact Mass475.14
IUPAC NameN-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESCSc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1
InChIInChI=1S/C26H25N3O2S2/c1-32-18-13-11-17(12-14-18)24(28-22-10-4-5-15-27-22)23-19-7-2-3-9-21(19)33-26(23)29-25(30)20-8-6-16-31-20/h4-6,8,10-16,24H,2-3,7,9H2,1H3,(H,27,28)(H,29,30)
InChIKeyRFCCIQRWSULTMU-UHFFFAOYSA-N
XLogP6.79
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(R)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93480536
N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 46740690
N-[3-[(4-ethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 46740687
N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479971
N-[3-[(S)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479953
N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479972
N-[5-methyl-3-[(S)-(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93479874
N-[3-[(S)-(4-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93480604
N-[3-[(R)-[(6-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93480622
N-[3-[(S)-(4-chlorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479947
N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479962
N-[3-[(R)-(4-ethoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93480614

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 46740689) is N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CSc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1.
What is the InChIKey of N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The InChIKey is RFCCIQRWSULTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-32-18-13-11-17(12-14-18)24(28-22-10-4-5-15-27-22)23-19-7-2-3-9-21(19)33-26(23)29-25(30)20-8-6-16-31-20/h4-6,8,10-16,24H,2-3,7,9H2,1H3,(H,27,28)(H,29,30).
What are the key properties of N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylsulfanylphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 46740689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).