(6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C19H18N2O3S — CID 162806608

IUPAC(6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESC=CCO[C@H]1C[C@@H]2C(=O)Nc3ccc(-c4ccsc4)cc3C(=O)N2C1
InChIInChI=1S/C19H18N2O3S/c1-2-6-24-14-9-17-18(22)20-16-4-3-12(13-5-7-25-11-13)8-15(16)19(23)21(17)10-14/h2-5,7-8,11,14,17H,1,6,9-10H2,(H,20,22)/t14-,17+/m0/s1
InChIKeyNPOVOPVLUKYMPD-WMLDXEAASA-N
MW354.43 g/mol
LogP3.15
Rot. Bonds4

About (6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 162806608) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID162806608
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name(6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESC=CCO[C@H]1C[C@@H]2C(=O)Nc3ccc(-c4ccsc4)cc3C(=O)N2C1
InChIInChI=1S/C19H18N2O3S/c1-2-6-24-14-9-17-18(22)20-16-4-3-12(13-5-7-25-11-13)8-15(16)19(23)21(17)10-14/h2-5,7-8,11,14,17H,1,6,9-10H2,(H,20,22)/t14-,17+/m0/s1
InChIKeyNPOVOPVLUKYMPD-WMLDXEAASA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-prop-2-enoxy-2-[3-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 85006566
(6aS,7S)-7-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 163132574
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-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3875203
8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3749877
8-hydroxy-2-phenyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148288
N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
CID 9424302
2-(furan-2-yl)-8-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3744126
N-(3,5-dimethoxyphenyl)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3781545
2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate
CID 7135493
(6aS,7R)-2-(2-fluorophenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 11941607
(6aS,8S)-8-amino-2-(4-chlorophenyl)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 25390921

Frequently Asked Questions

What is the IUPAC name of (6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 162806608) is (6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is C=CCO[C@H]1C[C@@H]2C(=O)Nc3ccc(-c4ccsc4)cc3C(=O)N2C1.
What is the InChIKey of (6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is NPOVOPVLUKYMPD-WMLDXEAASA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-2-6-24-14-9-17-18(22)20-16-4-3-12(13-5-7-25-11-13)8-15(16)19(23)21(17)10-14/h2-5,7-8,11,14,17H,1,6,9-10H2,(H,20,22)/t14-,17+/m0/s1.
What are the key properties of (6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 354.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 162806608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).