N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide

C25H26N4O5S — CID 7049595

IUPACN-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)N[C@H]1C[C@H]2C(=O)Nc3ccc(/C=C/C(=O)N4CCOCC4)cc3C(=O)N2C1
InChIInChI=1S/C25H26N4O5S/c30-22(14-18-2-1-11-35-18)26-17-13-21-24(32)27-20-5-3-16(12-19(20)25(33)29(21)15-17)4-6-23(31)28-7-9-34-10-8-28/h1-6,11-12,17,21H,7-10,13-15H2,(H,26,30)(H,27,32)/b6-4+/t17-,21-/m0/s1
InChIKeyPMYYKNBCCUSXAD-VYHZTRRPSA-N
MW494.57 g/mol
LogP1.51
Rot. Bonds5

About N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide

N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide (PubChem CID 7049595) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide
PubChem CID7049595
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)N[C@H]1C[C@H]2C(=O)Nc3ccc(/C=C/C(=O)N4CCOCC4)cc3C(=O)N2C1
InChIInChI=1S/C25H26N4O5S/c30-22(14-18-2-1-11-35-18)26-17-13-21-24(32)27-20-5-3-16(12-19(20)25(33)29(21)15-17)4-6-23(31)28-7-9-34-10-8-28/h1-6,11-12,17,21H,7-10,13-15H2,(H,26,30)(H,27,32)/b6-4+/t17-,21-/m0/s1
InChIKeyPMYYKNBCCUSXAD-VYHZTRRPSA-N
XLogP1.51
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide with MolForge

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide
CID 5019962
3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide
CID 3760489
N-[(6aS,8S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 25390662
N-[(6aS,8S)-2-[2-(4-tert-butylphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-(methylamino)acetamide
CID 163126594
N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide
CID 4658226
5-[[(6aS,8S)-6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoate
CID 9424185
N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
CID 7128131
1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
CID 163172881
N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
CID 11865976
N-[2-[2-(3-nitrophenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 3779227
N-[(6aS,8S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 9421186
8-hydroxy-2-[2-(4-hydroxyphenyl)ethenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148285

Frequently Asked Questions

What is the IUPAC name of N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide (CID 7049595) is N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)N[C@H]1C[C@H]2C(=O)Nc3ccc(/C=C/C(=O)N4CCOCC4)cc3C(=O)N2C1.
What is the InChIKey of N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide?
The InChIKey is PMYYKNBCCUSXAD-VYHZTRRPSA-N. The full InChI is InChI=1S/C25H26N4O5S/c30-22(14-18-2-1-11-35-18)26-17-13-21-24(32)27-20-5-3-16(12-19(20)25(33)29(21)15-17)4-6-23(31)28-7-9-34-10-8-28/h1-6,11-12,17,21H,7-10,13-15H2,(H,26,30)(H,27,32)/b6-4+/t17-,21-/m0/s1.
What are the key properties of N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide?
N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide has a molecular weight of 494.57 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 7049595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).