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

C25H21N3O4S — CID 4895118

IUPAC4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C25H21N3O4S/c29-18-12-20(32-19-9-3-1-7-16(18)19)23(30)28-25-22(17-8-2-4-10-21(17)33-25)24(31)27-14-15-6-5-11-26-13-15/h1,3,5-7,9,11-13H,2,4,8,10,14H2,(H,27,31)(H,28,30)
InChIKeyZADRBNGOFZZDCD-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.31
Rot. Bonds5

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

4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide (PubChem CID 4895118) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
PubChem CID4895118
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C25H21N3O4S/c29-18-12-20(32-19-9-3-1-7-16(18)19)23(30)28-25-22(17-8-2-4-10-21(17)33-25)24(31)27-14-15-6-5-11-26-13-15/h1,3,5-7,9,11-13H,2,4,8,10,14H2,(H,27,31)(H,28,30)
InChIKeyZADRBNGOFZZDCD-UHFFFAOYSA-N
XLogP4.31
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide?
The IUPAC name of 4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide (CID 4895118) is 4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide?
The canonical SMILES for 4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide is O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1cc(=O)c2ccccc2o1.
What is the InChIKey of 4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide?
The InChIKey is ZADRBNGOFZZDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-18-12-20(32-19-9-3-1-7-16(18)19)23(30)28-25-22(17-8-2-4-10-21(17)33-25)24(31)27-14-15-6-5-11-26-13-15/h1,3,5-7,9,11-13H,2,4,8,10,14H2,(H,27,31)(H,28,30).
What are the key properties of 4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide?
4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide is sourced from PubChem (CID 4895118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).