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

C20H19N3O3S — CID 1033230

IUPACN-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccco1
InChIInChI=1S/C20H19N3O3S/c24-18(15-7-4-10-26-15)23-20-17(14-6-1-2-8-16(14)27-20)19(25)22-12-13-5-3-9-21-11-13/h3-5,7,9-11H,1-2,6,8,12H2,(H,22,25)(H,23,24)
InChIKeyUHXZXBLFBFMHIY-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.80
Rot. Bonds5

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

N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 1033230) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
PubChem CID1033230
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccco1
InChIInChI=1S/C20H19N3O3S/c24-18(15-7-4-10-26-15)23-20-17(14-6-1-2-8-16(14)27-20)19(25)22-12-13-5-3-9-21-11-13/h3-5,7,9-11H,1-2,6,8,12H2,(H,22,25)(H,23,24)
InChIKeyUHXZXBLFBFMHIY-UHFFFAOYSA-N
XLogP3.80
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 1033230) is N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccco1.
What is the InChIKey of N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The InChIKey is UHXZXBLFBFMHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-18(15-7-4-10-26-15)23-20-17(14-6-1-2-8-16(14)27-20)19(25)22-12-13-5-3-9-21-11-13/h3-5,7,9-11H,1-2,6,8,12H2,(H,22,25)(H,23,24).
What are the key properties of N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 1033230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).