11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C20H16N4O3S — CID 46899696

IUPAC11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILES[H]/N=c1\oc2ccccc2cc1-c1nc2sc3c(c2c(=O)[nH]1)CCN(C(C)=O)C3
InChIInChI=1S/C20H16N4O3S/c1-10(25)24-7-6-12-15(9-24)28-20-16(12)19(26)22-18(23-20)13-8-11-4-2-3-5-14(11)27-17(13)21/h2-5,8,21H,6-7,9H2,1H3,(H,22,23,26)/b21-17-
InChIKeyBBCVUVGQHGASOZ-FXBPSFAMSA-N
MW392.44 g/mol
LogP2.78
Rot. Bonds1

About 11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 46899696) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID46899696
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILES[H]/N=c1\oc2ccccc2cc1-c1nc2sc3c(c2c(=O)[nH]1)CCN(C(C)=O)C3
InChIInChI=1S/C20H16N4O3S/c1-10(25)24-7-6-12-15(9-24)28-20-16(12)19(26)22-18(23-20)13-8-11-4-2-3-5-14(11)27-17(13)21/h2-5,8,21H,6-7,9H2,1H3,(H,22,23,26)/b21-17-
InChIKeyBBCVUVGQHGASOZ-FXBPSFAMSA-N
XLogP2.78
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

2-(2-Propoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 10636956
(E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 151364732
(E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide
CID 152636346
3-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]-N-hydroxybenzamide
CID 153534003
4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]-N-hydroxybenzamide
CID 153534004
CID 153534005
CID 153534005
5-Methyl-2-(2-propoxy-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 10828080
N-[2-(2,5-dimethoxyphenyl)ethyl]-3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 16017830
4-[2-(2,5-Dimethoxyphenyl)ethyl]-11-(2-methylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 155520244
4-[2-(2,5-Dimethoxyphenyl)ethyl]-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 155521709
N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
CID 155523291
4-[2-(2-methoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
CID 155524156

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 46899696) is 11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is [H]/N=c1\oc2ccccc2cc1-c1nc2sc3c(c2c(=O)[nH]1)CCN(C(C)=O)C3.
What is the InChIKey of 11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is BBCVUVGQHGASOZ-FXBPSFAMSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-10(25)24-7-6-12-15(9-24)28-20-16(12)19(26)22-18(23-20)13-8-11-4-2-3-5-14(11)27-17(13)21/h2-5,8,21H,6-7,9H2,1H3,(H,22,23,26)/b21-17-.
What are the key properties of 11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 392.44 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-5-(2-iminochromen-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 46899696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).