2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide

C21H19ClN2O2S — CID 91611175

IUPAC2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCCN(C(=O)Cc1csc3ccc(Cl)cc13)C2
InChIInChI=1S/C21H19ClN2O2S/c22-17-5-6-19-18(10-17)16(12-27-19)9-20(25)24-7-1-2-13-8-14(21(23)26)3-4-15(13)11-24/h3-6,8,10,12H,1-2,7,9,11H2,(H2,23,26)
InChIKeyLXCJTEKSVAWJBM-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.17
Rot. Bonds3

About 2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide

2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide (PubChem CID 91611175) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide.

Molecular Properties

Compound Name2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
PubChem CID91611175
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCCN(C(=O)Cc1csc3ccc(Cl)cc13)C2
InChIInChI=1S/C21H19ClN2O2S/c22-17-5-6-19-18(10-17)16(12-27-19)9-20(25)24-7-1-2-13-8-14(21(23)26)3-4-15(13)11-24/h3-6,8,10,12H,1-2,7,9,11H2,(H2,23,26)
InChIKeyLXCJTEKSVAWJBM-UHFFFAOYSA-N
XLogP4.17
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The IUPAC name of 2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide (CID 91611175) is 2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide.
What is the SMILES notation for 2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The canonical SMILES for 2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide is NC(=O)c1ccc2c(c1)CCCN(C(=O)Cc1csc3ccc(Cl)cc13)C2.
What is the InChIKey of 2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The InChIKey is LXCJTEKSVAWJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-17-5-6-19-18(10-17)16(12-27-19)9-20(25)24-7-1-2-13-8-14(21(23)26)3-4-15(13)11-24/h3-6,8,10,12H,1-2,7,9,11H2,(H2,23,26).
What are the key properties of 2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide has a molecular weight of 398.92 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide is sourced from PubChem (CID 91611175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).