(10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

C14H13N3OS — CID 937183

IUPAC(10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=C1N[C@H](c2cccnc2)Nc2sc3c(c21)CCC3
InChIInChI=1S/C14H13N3OS/c18-13-11-9-4-1-5-10(9)19-14(11)17-12(16-13)8-3-2-6-15-7-8/h2-3,6-7,12,17H,1,4-5H2,(H,16,18)/t12-/m0/s1
InChIKeyQVUZSJZEWRFRFR-LBPRGKRZSA-N
MW271.34 g/mol
LogP2.49
Rot. Bonds1

About (10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

(10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (PubChem CID 937183) has the molecular formula C14H13N3OS and a molecular weight of 271.34 g/mol. Its IUPAC name is (10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.

Molecular Properties

Compound Name(10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
PubChem CID937183
Molecular FormulaC14H13N3OS
Molecular Weight271.34 g/mol
Exact Mass271.08
IUPAC Name(10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=C1N[C@H](c2cccnc2)Nc2sc3c(c21)CCC3
InChIInChI=1S/C14H13N3OS/c18-13-11-9-4-1-5-10(9)19-14(11)17-12(16-13)8-3-2-6-15-7-8/h2-3,6-7,12,17H,1,4-5H2,(H,16,18)/t12-/m0/s1
InChIKeyQVUZSJZEWRFRFR-LBPRGKRZSA-N
XLogP2.49
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7106682
(2S)-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719667
(2S,7R)-7-tert-butyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2034460
(5S)-11-methyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 948448
(5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7106660
(5S)-12,12-dimethyl-5-pyridin-3-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 935799
2-(3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3518448
ethyl (5R)-3-oxo-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 7106047
5,6-dimethyl-2-pyridin-3-yl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 5149967
(10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 937552
(2R)-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719668
2-(3,5-dibromo-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770605

Frequently Asked Questions

What is the IUPAC name of (10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The IUPAC name of (10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (CID 937183) is (10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.
What is the SMILES notation for (10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The canonical SMILES for (10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is O=C1N[C@H](c2cccnc2)Nc2sc3c(c21)CCC3.
What is the InChIKey of (10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The InChIKey is QVUZSJZEWRFRFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13N3OS/c18-13-11-9-4-1-5-10(9)19-14(11)17-12(16-13)8-3-2-6-15-7-8/h2-3,6-7,12,17H,1,4-5H2,(H,16,18)/t12-/m0/s1.
What are the key properties of (10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
(10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one has a molecular weight of 271.34 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is sourced from PubChem (CID 937183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).