(13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid

C22H20ClN3O4S — CID 174174179

IUPAC(13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid
SMILESNc1cc2c(-c3cc4c(cc3Cl)C(=O)N3CCN(C(=O)O)C[C@@H]3CCO4)cccc2s1
InChIInChI=1S/C22H20ClN3O4S/c23-17-8-16-18(9-14(17)13-2-1-3-19-15(13)10-20(24)31-19)30-7-4-12-11-25(22(28)29)5-6-26(12)21(16)27/h1-3,8-10,12H,4-7,11,24H2,(H,28,29)/t12-/m0/s1
InChIKeyWWFQRUGEDUTVQR-LBPRGKRZSA-N
MW457.94 g/mol
LogP4.39
Rot. Bonds1

About (13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid

(13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid (PubChem CID 174174179) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is (13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid.

Molecular Properties

Compound Name(13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid
PubChem CID174174179
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name(13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid
SMILESNc1cc2c(-c3cc4c(cc3Cl)C(=O)N3CCN(C(=O)O)C[C@@H]3CCO4)cccc2s1
InChIInChI=1S/C22H20ClN3O4S/c23-17-8-16-18(9-14(17)13-2-1-3-19-15(13)10-20(24)31-19)30-7-4-12-11-25(22(28)29)5-6-26(12)21(16)27/h1-3,8-10,12H,4-7,11,24H2,(H,28,29)/t12-/m0/s1
InChIKeyWWFQRUGEDUTVQR-LBPRGKRZSA-N
XLogP4.39
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid?
The IUPAC name of (13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid (CID 174174179) is (13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid.
What is the SMILES notation for (13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid?
The canonical SMILES for (13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid is Nc1cc2c(-c3cc4c(cc3Cl)C(=O)N3CCN(C(=O)O)C[C@@H]3CCO4)cccc2s1.
What is the InChIKey of (13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid?
The InChIKey is WWFQRUGEDUTVQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c23-17-8-16-18(9-14(17)13-2-1-3-19-15(13)10-20(24)31-19)30-7-4-12-11-25(22(28)29)5-6-26(12)21(16)27/h1-3,8-10,12H,4-7,11,24H2,(H,28,29)/t12-/m0/s1.
What are the key properties of (13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid?
(13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid has a molecular weight of 457.94 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid is sourced from PubChem (CID 174174179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).