(2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C18H21N3O2S — CID 134804845

IUPAC(2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1cc2sccc2[nH]1)N1CC2CC(C1)[C@@H]1CCCC(=O)N1C2
InChIInChI=1S/C18H21N3O2S/c22-17-3-1-2-15-12-6-11(9-21(15)17)8-20(10-12)18(23)14-7-16-13(19-14)4-5-24-16/h4-5,7,11-12,15,19H,1-3,6,8-10H2/t11?,12?,15-/m0/s1
InChIKeyUPDVEZIDPVLCLM-QOZQQMKHSA-N
MW343.45 g/mol
LogP2.70
Rot. Bonds1

About (2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 134804845) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID134804845
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1cc2sccc2[nH]1)N1CC2CC(C1)[C@@H]1CCCC(=O)N1C2
InChIInChI=1S/C18H21N3O2S/c22-17-3-1-2-15-12-6-11(9-21(15)17)8-20(10-12)18(23)14-7-16-13(19-14)4-5-24-16/h4-5,7,11-12,15,19H,1-3,6,8-10H2/t11?,12?,15-/m0/s1
InChIKeyUPDVEZIDPVLCLM-QOZQQMKHSA-N
XLogP2.70
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
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[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 134804845) is (2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(c1cc2sccc2[nH]1)N1CC2CC(C1)[C@@H]1CCCC(=O)N1C2.
What is the InChIKey of (2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is UPDVEZIDPVLCLM-QOZQQMKHSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17-3-1-2-15-12-6-11(9-21(15)17)8-20(10-12)18(23)14-7-16-13(19-14)4-5-24-16/h4-5,7,11-12,15,19H,1-3,6,8-10H2/t11?,12?,15-/m0/s1.
What are the key properties of (2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 343.45 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 134804845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).