(13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one

C13H13IN2OS2 — CID 1108237

IUPAC(13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
SMILESO=c1c2c3c(sc2nc2n1C[C@@H](CI)S2)CCCC3
InChIInChI=1S/C13H13IN2OS2/c14-5-7-6-16-12(17)10-8-3-1-2-4-9(8)19-11(10)15-13(16)18-7/h7H,1-6H2/t7-/m1/s1
InChIKeyMRKFVDKWXNAXNV-SSDOTTSWSA-N
MW404.30 g/mol
LogP3.25
Rot. Bonds1

About (13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one

(13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one (PubChem CID 1108237) has the molecular formula C13H13IN2OS2 and a molecular weight of 404.30 g/mol. Its IUPAC name is (13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one.

Molecular Properties

Compound Name(13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
PubChem CID1108237
Molecular FormulaC13H13IN2OS2
Molecular Weight404.30 g/mol
Exact Mass403.95
IUPAC Name(13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
SMILESO=c1c2c3c(sc2nc2n1C[C@@H](CI)S2)CCCC3
InChIInChI=1S/C13H13IN2OS2/c14-5-7-6-16-12(17)10-8-3-1-2-4-9(8)19-11(10)15-13(16)18-7/h7H,1-6H2/t7-/m1/s1
InChIKeyMRKFVDKWXNAXNV-SSDOTTSWSA-N
XLogP3.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one with MolForge

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Related Compounds

19-thia-2,10-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1(12),2,13(18)-trien-11-one
CID 59381641
14-methyl-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
CID 2882681
2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile
CID 2121595
5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one
CID 16726195
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetonitrile
CID 28529556
3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39148539
4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5125052
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 21238616
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709

Frequently Asked Questions

What is the IUPAC name of (13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The IUPAC name of (13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one (CID 1108237) is (13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one.
What is the SMILES notation for (13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The canonical SMILES for (13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one is O=c1c2c3c(sc2nc2n1C[C@@H](CI)S2)CCCC3.
What is the InChIKey of (13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The InChIKey is MRKFVDKWXNAXNV-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H13IN2OS2/c14-5-7-6-16-12(17)10-8-3-1-2-4-9(8)19-11(10)15-13(16)18-7/h7H,1-6H2/t7-/m1/s1.
What are the key properties of (13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
(13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one has a molecular weight of 404.30 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one is sourced from PubChem (CID 1108237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).