(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

C17H16N4OS — CID 2034818

IUPAC(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
SMILESCc1nc2sc3c(c2c2nc(-c4ccco4)nn12)C[C@H](C)CC3
InChIInChI=1S/C17H16N4OS/c1-9-5-6-13-11(8-9)14-16-19-15(12-4-3-7-22-12)20-21(16)10(2)18-17(14)23-13/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyUJAVOTVBBMESEH-SECBINFHSA-N
MW324.41 g/mol
LogP4.03
Rot. Bonds1

About (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

(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 (PubChem CID 2034818) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2034818
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(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
SMILESCc1nc2sc3c(c2c2nc(-c4ccco4)nn12)C[C@H](C)CC3
InChIInChI=1S/C17H16N4OS/c1-9-5-6-13-11(8-9)14-16-19-15(12-4-3-7-22-12)20-21(16)10(2)18-17(14)23-13/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyUJAVOTVBBMESEH-SECBINFHSA-N
XLogP4.03
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
4-(furan-2-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 141284003
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-(furan-2-yl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4894076
(15S)-4-(furan-2-yl)-15-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 2033689
(14S)-7,14-dimethyl-N-(3-morpholin-4-ylpropyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 2032242
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
(7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 51429695
4-(furan-2-yl)-13-propan-2-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4894050
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2sc3c(c2c2nc(-c4ccco4)nn12)C[C@H](C)CC3.
What is the InChIKey of (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?
The InChIKey is UJAVOTVBBMESEH-SECBINFHSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-9-5-6-13-11(8-9)14-16-19-15(12-4-3-7-22-12)20-21(16)10(2)18-17(14)23-13/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 324.41 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2034818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).