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

C17H14BrN3O3S — CID 11941858

IUPACN-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]12)c1cccs1
InChIInChI=1S/C17H14BrN3O3S/c18-9-3-4-11-10(8-9)17(24)21-6-5-12(14(21)16(23)19-11)20-15(22)13-2-1-7-25-13/h1-4,7-8,12,14H,5-6H2,(H,19,23)(H,20,22)/t12-,14-/m0/s1
InChIKeyPWZKBMNTWGLLAX-JSGCOSHPSA-N
MW420.29 g/mol
LogP2.48
Rot. Bonds2

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

N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide (PubChem CID 11941858) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
PubChem CID11941858
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC NameN-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]12)c1cccs1
InChIInChI=1S/C17H14BrN3O3S/c18-9-3-4-11-10(8-9)17(24)21-6-5-12(14(21)16(23)19-11)20-15(22)13-2-1-7-25-13/h1-4,7-8,12,14H,5-6H2,(H,19,23)(H,20,22)/t12-,14-/m0/s1
InChIKeyPWZKBMNTWGLLAX-JSGCOSHPSA-N
XLogP2.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide (CID 11941858) is N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide is O=C(N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]12)c1cccs1.
What is the InChIKey of N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide?
The InChIKey is PWZKBMNTWGLLAX-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c18-9-3-4-11-10(8-9)17(24)21-6-5-12(14(21)16(23)19-11)20-15(22)13-2-1-7-25-13/h1-4,7-8,12,14H,5-6H2,(H,19,23)(H,20,22)/t12-,14-/m0/s1.
What are the key properties of N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide?
N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide has a molecular weight of 420.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11941858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).