10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C18H19ClN4O3S3 — CID 31379004

IUPAC10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C18H19ClN4O3S3/c19-13-4-5-15(28-13)29(25,26)23-8-6-22(7-9-23)10-14-20-17(24)16-11-2-1-3-12(11)27-18(16)21-14/h4-5H,1-3,6-10H2,(H,20,21,24)
InChIKeyODPVKRVNSUBMOT-UHFFFAOYSA-N
MW471.03 g/mol
LogP2.69
Rot. Bonds4

About 10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 31379004) has the molecular formula C18H19ClN4O3S3 and a molecular weight of 471.03 g/mol. Its IUPAC name is 10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID31379004
Molecular FormulaC18H19ClN4O3S3
Molecular Weight471.03 g/mol
Exact Mass470.03
IUPAC Name10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C18H19ClN4O3S3/c19-13-4-5-15(28-13)29(25,26)23-8-6-22(7-9-23)10-14-20-17(24)16-11-2-1-3-12(11)27-18(16)21-14/h4-5H,1-3,6-10H2,(H,20,21,24)
InChIKeyODPVKRVNSUBMOT-UHFFFAOYSA-N
XLogP2.69
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2655666
10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4843056
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271
10-[[4-[(1R)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 36910908
2-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794239
10-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4965795
10-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2460364
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8582965
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620828
10-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41112326
10-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 25362819
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3466954

Frequently Asked Questions

What is the IUPAC name of 10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 31379004) is 10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc2sc3c(c12)CCC3.
What is the InChIKey of 10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is ODPVKRVNSUBMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S3/c19-13-4-5-15(28-13)29(25,26)23-8-6-22(7-9-23)10-14-20-17(24)16-11-2-1-3-12(11)27-18(16)21-14/h4-5H,1-3,6-10H2,(H,20,21,24).
What are the key properties of 10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 471.03 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 31379004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).