9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C23H21N3O5S2 — CID 73138509

IUPAC9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCN(S(=O)(=O)c4cccs4)CC2C(=O)N3)cc1
InChIInChI=1S/C23H21N3O5S2/c1-31-17-7-4-15(5-8-17)16-6-9-19-18(13-16)23(28)26-11-10-25(14-20(26)22(27)24-19)33(29,30)21-3-2-12-32-21/h2-9,12-13,20H,10-11,14H2,1H3,(H,24,27)
InChIKeyDGHBXUYYBPRAEI-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.89
Rot. Bonds4

About 9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 73138509) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID73138509
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Name9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCN(S(=O)(=O)c4cccs4)CC2C(=O)N3)cc1
InChIInChI=1S/C23H21N3O5S2/c1-31-17-7-4-15(5-8-17)16-6-9-19-18(13-16)23(28)26-11-10-25(14-20(26)22(27)24-19)33(29,30)21-3-2-12-32-21/h2-9,12-13,20H,10-11,14H2,1H3,(H,24,27)
InChIKeyDGHBXUYYBPRAEI-UHFFFAOYSA-N
XLogP2.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione
CID 7662158
[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium
CID 11884293
9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 5017214
5-[9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-5-oxopentanoic acid
CID 3770151
N-[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-sulfonamide
CID 3871501
2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 11884527
N-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide
CID 11943253
2-[2-[(4aR)-9-(3,5-dimethoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 11880109
N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide
CID 73148144
N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide
CID 163174984
N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide
CID 3744084
N-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide
CID 11942686

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 73138509) is 9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(S(=O)(=O)c4cccs4)CC2C(=O)N3)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is DGHBXUYYBPRAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-31-17-7-4-15(5-8-17)16-6-9-19-18(13-16)23(28)26-11-10-25(14-20(26)22(27)24-19)33(29,30)21-3-2-12-32-21/h2-9,12-13,20H,10-11,14H2,1H3,(H,24,27).
What are the key properties of 9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 483.57 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 73138509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).