1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one

C15H15N3O2S2 — CID 4814061

IUPAC1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one
SMILESO=C1CCCN1C(=O)CSc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C15H15N3O2S2/c19-11-5-2-6-18(11)12(20)7-21-14-13-9-3-1-4-10(9)22-15(13)17-8-16-14/h8H,1-7H2
InChIKeyBZMOOEMFEKEOGO-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.42
Rot. Bonds3

About 1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one

1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one (PubChem CID 4814061) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one
PubChem CID4814061
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one
SMILESO=C1CCCN1C(=O)CSc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C15H15N3O2S2/c19-11-5-2-6-18(11)12(20)7-21-14-13-9-3-1-4-10(9)22-15(13)17-8-16-14/h8H,1-7H2
InChIKeyBZMOOEMFEKEOGO-UHFFFAOYSA-N
XLogP2.42
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]pyrrolidin-2-one
CID 7886314
1-piperidin-1-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 2942832
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 1144529
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 2458066
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 1176276
3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanoic acid
CID 35477207
N-[[(2R)-butan-2-yl]carbamoyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7887004
3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid
CID 793585
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 4811736
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 112783331
N-(3,4-dichlorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 3538984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one (CID 4814061) is 1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one is O=C1CCCN1C(=O)CSc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one?
The InChIKey is BZMOOEMFEKEOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c19-11-5-2-6-18(11)12(20)7-21-14-13-9-3-1-4-10(9)22-15(13)17-8-16-14/h8H,1-7H2.
What are the key properties of 1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one?
1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one has a molecular weight of 333.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one is sourced from PubChem (CID 4814061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).