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

C22H20N2O5S — CID 1245861

IUPACN-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N2O5S/c25-20(13-7-8-16-17(10-13)29-12-28-16)24-22-19(15-5-1-2-6-18(15)30-22)21(26)23-11-14-4-3-9-27-14/h3-4,7-10H,1-2,5-6,11-12H2,(H,23,26)(H,24,25)
InChIKeyBQTOYYBCAABKMG-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.13
Rot. Bonds5

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

N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1245861) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID1245861
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC NameN-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N2O5S/c25-20(13-7-8-16-17(10-13)29-12-28-16)24-22-19(15-5-1-2-6-18(15)30-22)21(26)23-11-14-4-3-9-27-14/h3-4,7-10H,1-2,5-6,11-12H2,(H,23,26)(H,24,25)
InChIKeyBQTOYYBCAABKMG-UHFFFAOYSA-N
XLogP4.13
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide (CID 1245861) is N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BQTOYYBCAABKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-20(13-7-8-16-17(10-13)29-12-28-16)24-22-19(15-5-1-2-6-18(15)30-22)21(26)23-11-14-4-3-9-27-14/h3-4,7-10H,1-2,5-6,11-12H2,(H,23,26)(H,24,25).
What are the key properties of N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1245861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).