1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine

C16H16N2O2S2 — CID 44579133

IUPAC1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine
SMILESO=S(=O)(c1ccsc1)n1ccc2cc3c(cc21)CCNCC3
InChIInChI=1S/C16H16N2O2S2/c19-22(20,15-4-8-21-11-15)18-7-3-14-9-12-1-5-17-6-2-13(12)10-16(14)18/h3-4,7-11,17H,1-2,5-6H2
InChIKeyCZBRRHLYIHWSOA-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.63
Rot. Bonds2

About 1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine

1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine (PubChem CID 44579133) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine.

Molecular Properties

Compound Name1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine
PubChem CID44579133
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine
SMILESO=S(=O)(c1ccsc1)n1ccc2cc3c(cc21)CCNCC3
InChIInChI=1S/C16H16N2O2S2/c19-22(20,15-4-8-21-11-15)18-7-3-14-9-12-1-5-17-6-2-13(12)10-16(14)18/h3-4,7-11,17H,1-2,5-6H2
InChIKeyCZBRRHLYIHWSOA-UHFFFAOYSA-N
XLogP2.63
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine?
The IUPAC name of 1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine (CID 44579133) is 1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine.
What is the SMILES notation for 1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine?
The canonical SMILES for 1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine is O=S(=O)(c1ccsc1)n1ccc2cc3c(cc21)CCNCC3.
What is the InChIKey of 1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine?
The InChIKey is CZBRRHLYIHWSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c19-22(20,15-4-8-21-11-15)18-7-3-14-9-12-1-5-17-6-2-13(12)10-16(14)18/h3-4,7-11,17H,1-2,5-6H2.
What are the key properties of 1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine?
1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine has a molecular weight of 332.45 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-ylsulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine is sourced from PubChem (CID 44579133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).