(5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone

C14H12ClN3OS — CID 100717152

IUPAC(5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1[C@H]2CC[C@H]1c1cncnc1C2
InChIInChI=1S/C14H12ClN3OS/c15-13-4-3-12(20-13)14(19)18-8-1-2-11(18)9-6-16-7-17-10(9)5-8/h3-4,6-8,11H,1-2,5H2/t8-,11-/m0/s1
InChIKeyDCBCHKKGDYSOGO-KWQFWETISA-N
MW305.79 g/mol
LogP3.09
Rot. Bonds1

About (5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone

(5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (PubChem CID 100717152) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
PubChem CID100717152
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name(5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1[C@H]2CC[C@H]1c1cncnc1C2
InChIInChI=1S/C14H12ClN3OS/c15-13-4-3-12(20-13)14(19)18-8-1-2-11(18)9-6-16-7-17-10(9)5-8/h3-4,6-8,11H,1-2,5H2/t8-,11-/m0/s1
InChIKeyDCBCHKKGDYSOGO-KWQFWETISA-N
XLogP3.09
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

PfGSK3/PfPK6-IN-2
CID 165437253
[4-[[4-(5-Chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168274793
[4-[[4-(5-Chlorothiophen-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168284309
[4-[[5-Chloro-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168296095
[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-thiophen-2-ylmethanone
CID 110196742
Rel-[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL](3-methyl-2-thienyl)methanone
CID 110196748
Rel-[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL](3-thienyl)methanone
CID 110196763
(5-chloro-2-thienyl)[2-(4-fluorophenyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]methanone
CID 53147052
(3-methylthiophen-2-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196679
4-{1-[(5-Chloro-2-thienyl)carbonyl]piperidin-3-yl}-2-phenylpyrimidine
CID 53137570
2-(4-Chlorophenyl)-6-(5-chlorothiophene-2-carbonyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine
CID 53147006
(5-chloro-2-thienyl)[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazino]methanone
CID 53192944

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (CID 100717152) is (5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is O=C(c1ccc(Cl)s1)N1[C@H]2CC[C@H]1c1cncnc1C2.
What is the InChIKey of (5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The InChIKey is DCBCHKKGDYSOGO-KWQFWETISA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-13-4-3-12(20-13)14(19)18-8-1-2-11(18)9-6-16-7-17-10(9)5-8/h3-4,6-8,11H,1-2,5H2/t8-,11-/m0/s1.
What are the key properties of (5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
(5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone has a molecular weight of 305.79 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is sourced from PubChem (CID 100717152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).