1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone

C14H16N4OS — CID 167585382

IUPAC1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone
SMILESCC(=O)N1CCc2nn3c(c2C1)-c1nc(C)sc1CC3
InChIInChI=1S/C14H16N4OS/c1-8-15-13-12(20-8)4-6-18-14(13)10-7-17(9(2)19)5-3-11(10)16-18/h3-7H2,1-2H3
InChIKeyHSPYEWBXSKJPMD-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.78
Rot. Bonds

About 1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone

1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone (PubChem CID 167585382) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone
PubChem CID167585382
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone
SMILESCC(=O)N1CCc2nn3c(c2C1)-c1nc(C)sc1CC3
InChIInChI=1S/C14H16N4OS/c1-8-15-13-12(20-8)4-6-18-14(13)10-7-17(9(2)19)5-3-11(10)16-18/h3-7H2,1-2H3
InChIKeyHSPYEWBXSKJPMD-UHFFFAOYSA-N
XLogP1.78
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone with MolForge

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Related Compounds

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1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate
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1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one
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CID 155342833
1-[2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 95840649
3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid
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1-(1-iodo-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)ethanone
CID 170243984
(4-amino-5-thia-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;13-bromo-4-(3,4-dichlorobenzoyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;urea
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13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 146625439
14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175203876
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154571143

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone?
The IUPAC name of 1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone (CID 167585382) is 1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone?
The canonical SMILES for 1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone is CC(=O)N1CCc2nn3c(c2C1)-c1nc(C)sc1CC3.
What is the InChIKey of 1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone?
The InChIKey is HSPYEWBXSKJPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-8-15-13-12(20-8)4-6-18-14(13)10-7-17(9(2)19)5-3-11(10)16-18/h3-7H2,1-2H3.
What are the key properties of 1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone?
1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone has a molecular weight of 288.38 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone is sourced from PubChem (CID 167585382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).