N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide

C24H23N3O4S2 — CID 11941551

IUPACN-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide
SMILESCc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(=O)(=O)c4cccs4)[C@H]2C(=O)N3)c1C
InChIInChI=1S/C24H23N3O4S2/c1-14-5-3-6-17(15(14)2)16-8-9-19-18(13-16)24(29)27-11-10-20(22(27)23(28)25-19)26-33(30,31)21-7-4-12-32-21/h3-9,12-13,20,22,26H,10-11H2,1-2H3,(H,25,28)/t20-,22-/m0/s1
InChIKeyGCHDDQYIRZASKX-UNMCSNQZSA-N
MW481.60 g/mol
LogP3.55
Rot. Bonds4

About N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide

N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide (PubChem CID 11941551) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide
PubChem CID11941551
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC NameN-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide
SMILESCc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(=O)(=O)c4cccs4)[C@H]2C(=O)N3)c1C
InChIInChI=1S/C24H23N3O4S2/c1-14-5-3-6-17(15(14)2)16-8-9-19-18(13-16)24(29)27-11-10-20(22(27)23(28)25-19)26-33(30,31)21-7-4-12-32-21/h3-9,12-13,20,22,26H,10-11H2,1-2H3,(H,25,28)/t20-,22-/m0/s1
InChIKeyGCHDDQYIRZASKX-UNMCSNQZSA-N
XLogP3.55
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide (CID 11941551) is N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide is Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(=O)(=O)c4cccs4)[C@H]2C(=O)N3)c1C.
What is the InChIKey of N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide?
The InChIKey is GCHDDQYIRZASKX-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-14-5-3-6-17(15(14)2)16-8-9-19-18(13-16)24(29)27-11-10-20(22(27)23(28)25-19)26-33(30,31)21-7-4-12-32-21/h3-9,12-13,20,22,26H,10-11H2,1-2H3,(H,25,28)/t20-,22-/m0/s1.
What are the key properties of N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide?
N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide has a molecular weight of 481.60 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 11941551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).