(14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C20H20N4O2S — CID 41062185

IUPAC(14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1ccc(-c2nnc3c4c5c(sc4ncn23)CC[C@H](C)C5)cc1OC
InChIInChI=1S/C20H20N4O2S/c1-11-4-7-16-13(8-11)17-19-23-22-18(24(19)10-21-20(17)27-16)12-5-6-14(25-2)15(9-12)26-3/h5-6,9-11H,4,7-8H2,1-3H3/t11-/m0/s1
InChIKeyMXGHULUWHXOTPY-NSHDSACASA-N
MW380.47 g/mol
LogP4.15
Rot. Bonds3

About (14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

(14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 41062185) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name(14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID41062185
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name(14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1ccc(-c2nnc3c4c5c(sc4ncn23)CC[C@H](C)C5)cc1OC
InChIInChI=1S/C20H20N4O2S/c1-11-4-7-16-13(8-11)17-19-23-22-18(24(19)10-21-20(17)27-16)12-5-6-14(25-2)15(9-12)26-3/h5-6,9-11H,4,7-8H2,1-3H3/t11-/m0/s1
InChIKeyMXGHULUWHXOTPY-NSHDSACASA-N
XLogP4.15
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

(13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 709233
(13S)-4-(5-chloro-2-methoxyphenyl)-13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 26434281
4-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol
CID 135924343
(6S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1324677
14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4890563
(14R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
CID 2034018
13-methyl-5-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2791840
4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334746
N-(2-methoxy-5-methylphenyl)-2-[(13R)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95071869
N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7731827
2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol
CID 135924344
N-(3-chloro-4-methoxyphenyl)-2-(13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 53074287

Frequently Asked Questions

What is the IUPAC name of (14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of (14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 41062185) is (14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for (14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for (14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is COc1ccc(-c2nnc3c4c5c(sc4ncn23)CC[C@H](C)C5)cc1OC.
What is the InChIKey of (14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is MXGHULUWHXOTPY-NSHDSACASA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-11-4-7-16-13(8-11)17-19-23-22-18(24(19)10-21-20(17)27-16)12-5-6-14(25-2)15(9-12)26-3/h5-6,9-11H,4,7-8H2,1-3H3/t11-/m0/s1.
What are the key properties of (14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
(14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 380.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 41062185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).