4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one

C20H15N5OS — CID 4909025

IUPAC4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one
SMILESO=c1cc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c2ccccc2[nH]1
InChIInChI=1S/C20H15N5OS/c26-16-9-13(11-5-1-3-7-14(11)22-16)18-23-19-17-12-6-2-4-8-15(12)27-20(17)21-10-25(19)24-18/h1,3,5,7,9-10H,2,4,6,8H2,(H,22,26)
InChIKeyANDJIPWOWHSHKU-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.73
Rot. Bonds1

About 4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one

4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one (PubChem CID 4909025) has the molecular formula C20H15N5OS and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one
PubChem CID4909025
Molecular FormulaC20H15N5OS
Molecular Weight373.44 g/mol
Exact Mass373.10
IUPAC Name4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one
SMILESO=c1cc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c2ccccc2[nH]1
InChIInChI=1S/C20H15N5OS/c26-16-9-13(11-5-1-3-7-14(11)22-16)18-23-19-17-12-6-2-4-8-15(12)27-20(17)21-10-25(19)24-18/h1,3,5,7,9-10H,2,4,6,8H2,(H,22,26)
InChIKeyANDJIPWOWHSHKU-UHFFFAOYSA-N
XLogP3.73
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-(11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-1H-quinolin-2-one
CID 6324480
15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 2385593
4-(furan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 773036
4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 946996
4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4774703
4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4864800
4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4862487
4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4903274
9-thia-11,13,14,15,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 915957
15-[(2,6-dimethylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 3721134
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione
CID 1179008
4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 51390759

Frequently Asked Questions

What is the IUPAC name of 4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one?
The IUPAC name of 4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one (CID 4909025) is 4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one?
The canonical SMILES for 4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one is O=c1cc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c2ccccc2[nH]1.
What is the InChIKey of 4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one?
The InChIKey is ANDJIPWOWHSHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS/c26-16-9-13(11-5-1-3-7-14(11)22-16)18-23-19-17-12-6-2-4-8-15(12)27-20(17)21-10-25(19)24-18/h1,3,5,7,9-10H,2,4,6,8H2,(H,22,26).
What are the key properties of 4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one?
4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one has a molecular weight of 373.44 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one is sourced from PubChem (CID 4909025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).