2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile

C14H11N3OS — CID 12862371

IUPAC2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile
SMILESCCCc1cc2c(=O)n3cc(C#N)ccc3nc2s1
InChIInChI=1S/C14H11N3OS/c1-2-3-10-6-11-13(19-10)16-12-5-4-9(7-15)8-17(12)14(11)18/h4-6,8H,2-3H2,1H3
InChIKeyYCXCOMKRPWDTHD-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.73
Rot. Bonds2

About 2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile

2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile (PubChem CID 12862371) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile.

Molecular Properties

Compound Name2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile
PubChem CID12862371
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile
SMILESCCCc1cc2c(=O)n3cc(C#N)ccc3nc2s1
InChIInChI=1S/C14H11N3OS/c1-2-3-10-6-11-13(19-10)16-12-5-4-9(7-15)8-17(12)14(11)18/h4-6,8H,2-3H2,1H3
InChIKeyYCXCOMKRPWDTHD-UHFFFAOYSA-N
XLogP2.73
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile with MolForge

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Related Compounds

N,N-diethyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 866625
2-(6-Ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetonitrile
CID 1901601
N-isopropyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2059275
N-allyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158353
N-allyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158417
N-(sec-butyl)-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3589942
N-butyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3626347
9-methyl-2-[(2-methylpiperidin-1-yl)carbonyl]-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 4138177
3-butyl-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1566536
5-(3,5-Dimethylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 3651578
2-Methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 730299
6-ethyl-3-propylthieno[2,3-d]pyrimidin-4(3H)-one
CID 733687

Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
The IUPAC name of 2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile (CID 12862371) is 2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile.
What is the SMILES notation for 2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
The canonical SMILES for 2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile is CCCc1cc2c(=O)n3cc(C#N)ccc3nc2s1.
What is the InChIKey of 2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
The InChIKey is YCXCOMKRPWDTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-2-3-10-6-11-13(19-10)16-12-5-4-9(7-15)8-17(12)14(11)18/h4-6,8H,2-3H2,1H3.
What are the key properties of 2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile has a molecular weight of 269.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile is sourced from PubChem (CID 12862371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).