9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

C15H10N2O2S — CID 10612883

IUPAC9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
SMILESCc1nc2c(sc3nc4ccccc4c(C)c32)c(=O)o1
InChIInChI=1S/C15H10N2O2S/c1-7-9-5-3-4-6-10(9)17-14-11(7)12-13(20-14)15(18)19-8(2)16-12/h3-6H,1-2H3
InChIKeyXTQLEGGAKFBZIB-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.57
Rot. Bonds

About 9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (PubChem CID 10612883) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.

Molecular Properties

Compound Name9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
PubChem CID10612883
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
SMILESCc1nc2c(sc3nc4ccccc4c(C)c32)c(=O)o1
InChIInChI=1S/C15H10N2O2S/c1-7-9-5-3-4-6-10(9)17-14-11(7)12-13(20-14)15(18)19-8(2)16-12/h3-6H,1-2H3
InChIKeyXTQLEGGAKFBZIB-UHFFFAOYSA-N
XLogP3.57
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one with MolForge

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Related Compounds

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CID 334460
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CID 753694
3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxamide
CID 770990
3-Amino-6-(4-fluorophenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 3255800
3-Amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 1215283
Propan-2-yl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate
CID 888534
1-Amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylic acid
CID 916305
N-(7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridin-3-yl)benzamide
CID 917057
Methyl 3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 2838748
1-Amino-5-propan-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylic acid
CID 3820380
Ethyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 690223
ethyl 3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate
CID 712868

Frequently Asked Questions

What is the IUPAC name of 9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The IUPAC name of 9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (CID 10612883) is 9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.
What is the SMILES notation for 9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The canonical SMILES for 9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is Cc1nc2c(sc3nc4ccccc4c(C)c32)c(=O)o1.
What is the InChIKey of 9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The InChIKey is XTQLEGGAKFBZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c1-7-9-5-3-4-6-10(9)17-14-11(7)12-13(20-14)15(18)19-8(2)16-12/h3-6H,1-2H3.
What are the key properties of 9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one has a molecular weight of 282.32 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is sourced from PubChem (CID 10612883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).