(13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C14H16N4S — CID 2038015

IUPAC(13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1nc2c3c4c(sc3nc(C)n2n1)C[C@H](C)CC4
InChIInChI=1S/C14H16N4S/c1-7-4-5-10-11(6-7)19-14-12(10)13-15-8(2)17-18(13)9(3)16-14/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKeySDIXRKMVXAKNOC-SSDOTTSWSA-N
MW272.38 g/mol
LogP3.08
Rot. Bonds

About (13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

(13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 2038015) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is (13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name(13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID2038015
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name(13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1nc2c3c4c(sc3nc(C)n2n1)C[C@H](C)CC4
InChIInChI=1S/C14H16N4S/c1-7-4-5-10-11(6-7)19-14-12(10)13-15-8(2)17-18(13)9(3)16-14/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKeySDIXRKMVXAKNOC-SSDOTTSWSA-N
XLogP3.08
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (13R)-4,7,13-trimethyl-10-thia-3,5,6,8-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

(13S)-4,13-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 919544
(7S)-2,7-dimethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 858249
(E)-3-(7,14-dimethyl-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)prop-2-enoic acid
CID 6225319
(14R)-4-(furan-2-yl)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2034818
5,13-dimethyl-7-methylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2928344
(7S)-2,7-dimethyl-3-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1279893
(7R)-2,7-dimethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2580256
7,20-dimethyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
CID 3708817
2-[[(14R)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium
CID 2034935
2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium
CID 2034937
3-(4-bromophenyl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2853990
2-[(7S)-2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 2608773

Frequently Asked Questions

What is the IUPAC name of (13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of (13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 2038015) is (13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for (13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for (13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is Cc1nc2c3c4c(sc3nc(C)n2n1)C[C@H](C)CC4.
What is the InChIKey of (13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is SDIXRKMVXAKNOC-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H16N4S/c1-7-4-5-10-11(6-7)19-14-12(10)13-15-8(2)17-18(13)9(3)16-14/h7H,4-6H2,1-3H3/t7-/m1/s1.
What are the key properties of (13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
(13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 272.38 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 2038015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).