2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C20H21ClN2O3S — CID 1350471

IUPAC2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESO=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2)c1ccccc1Cl
InChIInChI=1S/C20H21ClN2O3S/c21-15-7-3-1-5-13(15)18(24)22-19-17(14-6-2-4-8-16(14)27-19)20(25)23-9-11-26-12-10-23/h1,3,5,7H,2,4,6,8-12H2,(H,22,24)
InChIKeyATXDAVMXQDOABZ-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.01
Rot. Bonds3

About 2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 1350471) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
PubChem CID1350471
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESO=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2)c1ccccc1Cl
InChIInChI=1S/C20H21ClN2O3S/c21-15-7-3-1-5-13(15)18(24)22-19-17(14-6-2-4-8-16(14)27-19)20(25)23-9-11-26-12-10-23/h1,3,5,7H,2,4,6,8-12H2,(H,22,24)
InChIKeyATXDAVMXQDOABZ-UHFFFAOYSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 1350471) is 2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The InChIKey is ATXDAVMXQDOABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c21-15-7-3-1-5-13(15)18(24)22-19-17(14-6-2-4-8-16(14)27-19)20(25)23-9-11-26-12-10-23/h1,3,5,7H,2,4,6,8-12H2,(H,22,24).
What are the key properties of 2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 404.92 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 1350471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).