27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione

C23H26N4S3 — CID 57341529

IUPAC27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione
SMILESNc1nc2c3c4c(sc3nc(=S)n2c2sc3c(c12)CCCCCC3)CCCCCC4
InChIInChI=1S/C23H26N4S3/c24-19-17-13-9-5-1-4-8-12-16(13)30-22(17)27-20(25-19)18-14-10-6-2-3-7-11-15(14)29-21(18)26-23(27)28/h1-12H2,(H2,24,25)
InChIKeyDDKQTVJLSNAHKR-UHFFFAOYSA-N
MW454.69 g/mol
LogP6.79
Rot. Bonds

About 27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione

27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione (PubChem CID 57341529) has the molecular formula C23H26N4S3 and a molecular weight of 454.69 g/mol. Its IUPAC name is 27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione.

Molecular Properties

Compound Name27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione
PubChem CID57341529
Molecular FormulaC23H26N4S3
Molecular Weight454.69 g/mol
Exact Mass454.13
IUPAC Name27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione
SMILESNc1nc2c3c4c(sc3nc(=S)n2c2sc3c(c12)CCCCCC3)CCCCCC4
InChIInChI=1S/C23H26N4S3/c24-19-17-13-9-5-1-4-8-12-16(13)30-22(17)27-20(25-19)18-14-10-6-2-3-7-11-15(14)29-21(18)26-23(27)28/h1-12H2,(H2,24,25)
InChIKeyDDKQTVJLSNAHKR-UHFFFAOYSA-N
XLogP6.79
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione with MolForge

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Related Compounds

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19-thia-2-azatetracyclo[10.7.0.03,10.013,18]nonadeca-1,3(10),11,13(18)-tetraen-11-amine
CID 2330392
4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]thiazine-2-thione
CID 1180504
4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
CID 15628970
1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-11-amine
CID 751739
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82887290
potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 46934377
7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
CID 24851008
10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 116775387
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 61026330

Frequently Asked Questions

What is the IUPAC name of 27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione?
The IUPAC name of 27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione (CID 57341529) is 27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione.
What is the SMILES notation for 27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione?
The canonical SMILES for 27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione is Nc1nc2c3c4c(sc3nc(=S)n2c2sc3c(c12)CCCCCC3)CCCCCC4.
What is the InChIKey of 27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione?
The InChIKey is DDKQTVJLSNAHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S3/c24-19-17-13-9-5-1-4-8-12-16(13)30-22(17)27-20(25-19)18-14-10-6-2-3-7-11-15(14)29-21(18)26-23(27)28/h1-12H2,(H2,24,25).
What are the key properties of 27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione?
27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione has a molecular weight of 454.69 g/mol, XLogP of 6.79, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione is sourced from PubChem (CID 57341529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).