6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C20H21N3O4S2 — CID 27555255

IUPAC6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C(c1cccs1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1
InChIInChI=1S/C20H21N3O4S2/c24-18-4-3-14-12-16(13-15-5-6-23(18)19(14)15)29(26,27)22-9-7-21(8-10-22)20(25)17-2-1-11-28-17/h1-2,11-13H,3-10H2
InChIKeyBVQJUTLCDVSBOB-UHFFFAOYSA-N
MW431.54 g/mol
LogP1.73
Rot. Bonds3

About 6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 27555255) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID27555255
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C(c1cccs1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1
InChIInChI=1S/C20H21N3O4S2/c24-18-4-3-14-12-16(13-15-5-6-23(18)19(14)15)29(26,27)22-9-7-21(8-10-22)20(25)17-2-1-11-28-17/h1-2,11-13H,3-10H2
InChIKeyBVQJUTLCDVSBOB-UHFFFAOYSA-N
XLogP1.73
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 27555255) is 6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C(c1cccs1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1.
What is the InChIKey of 6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is BVQJUTLCDVSBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c24-18-4-3-14-12-16(13-15-5-6-23(18)19(14)15)29(26,27)22-9-7-21(8-10-22)20(25)17-2-1-11-28-17/h1-2,11-13H,3-10H2.
What are the key properties of 6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 431.54 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 27555255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).