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

C19H19N3O4S — CID 9421186

IUPACN-[(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
SMILESCOCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccsc4)cc3C(=O)N2C1
InChIInChI=1S/C19H19N3O4S/c1-26-9-17(23)20-13-7-16-18(24)21-15-3-2-11(12-4-5-27-10-12)6-14(15)19(25)22(16)8-13/h2-6,10,13,16H,7-9H2,1H3,(H,20,23)(H,21,24)/t13-,16-/m0/s1
InChIKeyHDPRKZQBLOQZRS-BBRMVZONSA-N
MW385.45 g/mol
LogP1.71
Rot. Bonds4

About 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

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 (PubChem CID 9421186) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID9421186
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[(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
SMILESCOCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccsc4)cc3C(=O)N2C1
InChIInChI=1S/C19H19N3O4S/c1-26-9-17(23)20-13-7-16-18(24)21-15-3-2-11(12-4-5-27-10-12)6-14(15)19(25)22(16)8-13/h2-6,10,13,16H,7-9H2,1H3,(H,20,23)(H,21,24)/t13-,16-/m0/s1
InChIKeyHDPRKZQBLOQZRS-BBRMVZONSA-N
XLogP1.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccsc4)cc3C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is HDPRKZQBLOQZRS-BBRMVZONSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-26-9-17(23)20-13-7-16-18(24)21-15-3-2-11(12-4-5-27-10-12)6-14(15)19(25)22(16)8-13/h2-6,10,13,16H,7-9H2,1H3,(H,20,23)(H,21,24)/t13-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 385.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9421186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).