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

C25H23N3O3S — CID 1277980

IUPAC3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)oc2ccccc12
InChIInChI=1S/C25H23N3O3S/c1-15-17-8-2-4-10-19(17)31-22(15)24(30)28-25-21(18-9-3-5-11-20(18)32-25)23(29)27-14-16-7-6-12-26-13-16/h2,4,6-8,10,12-13H,3,5,9,11,14H2,1H3,(H,27,29)(H,28,30)
InChIKeyMTVZBGNIUOCXED-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.26
Rot. Bonds5

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

3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 1277980) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
PubChem CID1277980
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)oc2ccccc12
InChIInChI=1S/C25H23N3O3S/c1-15-17-8-2-4-10-19(17)31-22(15)24(30)28-25-21(18-9-3-5-11-20(18)32-25)23(29)27-14-16-7-6-12-26-13-16/h2,4,6-8,10,12-13H,3,5,9,11,14H2,1H3,(H,27,29)(H,28,30)
InChIKeyMTVZBGNIUOCXED-UHFFFAOYSA-N
XLogP5.26
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide (CID 1277980) is 3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)oc2ccccc12.
What is the InChIKey of 3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is MTVZBGNIUOCXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-15-17-8-2-4-10-19(17)31-22(15)24(30)28-25-21(18-9-3-5-11-20(18)32-25)23(29)27-14-16-7-6-12-26-13-16/h2,4,6-8,10,12-13H,3,5,9,11,14H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide?
3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1277980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).