3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol

C35H43Cl2N13O4S7 — CID 144643002

IUPAC3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol
SMILESCCN(CC)c1ccc(N)c(Nc2nc(Nc3cc(N(CC)CC)ccc3N)nc(SCCO)n2)c1.Nc1snc2sc(S(=O)(=O)O)c(Cl)c12.Nc1snc2sc(S)c(Cl)c12
InChIInChI=1S/C25H37N9OS.C5H3ClN2O3S3.C5H3ClN2S3/c1-5-33(6-2)17-9-11-19(26)21(15-17)28-23-30-24(32-25(31-23)36-14-13-35)29-22-16-18(10-12-20(22)27)34(7-3)8-4;6-2-1-3(7)13-8-4(1)12-5(2)14(9,10)11;6-2-1-3(7)11-8-4(1)10-5(2)9/h9-12,15-16,35H,5-8,13-14,26-27H2,1-4H3,(H2,28,29,30,31,32);7H2,(H,9,10,11);9H,7H2
InChIKeyFVHPIXRPJMDHNZ-UHFFFAOYSA-N
MW1005.19 g/mol
LogP9.02
Rot. Bonds14

About 3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol

3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol (PubChem CID 144643002) has the molecular formula C35H43Cl2N13O4S7 and a molecular weight of 1005.19 g/mol. Its IUPAC name is 3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol
PubChem CID144643002
Molecular FormulaC35H43Cl2N13O4S7
Molecular Weight1005.19 g/mol
Exact Mass1003.10
IUPAC Name3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol
SMILESCCN(CC)c1ccc(N)c(Nc2nc(Nc3cc(N(CC)CC)ccc3N)nc(SCCO)n2)c1.Nc1snc2sc(S(=O)(=O)O)c(Cl)c12.Nc1snc2sc(S)c(Cl)c12
InChIInChI=1S/C25H37N9OS.C5H3ClN2O3S3.C5H3ClN2S3/c1-5-33(6-2)17-9-11-19(26)21(15-17)28-23-30-24(32-25(31-23)36-14-13-35)29-22-16-18(10-12-20(22)27)34(7-3)8-4;6-2-1-3(7)13-8-4(1)12-5(2)14(9,10)11;6-2-1-3(7)11-8-4(1)10-5(2)9/h9-12,15-16,35H,5-8,13-14,26-27H2,1-4H3,(H2,28,29,30,31,32);7H2,(H,9,10,11);9H,7H2
InChIKeyFVHPIXRPJMDHNZ-UHFFFAOYSA-N
XLogP9.02
TPSA273.67 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001005.19
LogP ≤ 59.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol?
The IUPAC name of 3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol (CID 144643002) is 3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol.
What is the SMILES notation for 3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol?
The canonical SMILES for 3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol is CCN(CC)c1ccc(N)c(Nc2nc(Nc3cc(N(CC)CC)ccc3N)nc(SCCO)n2)c1.Nc1snc2sc(S(=O)(=O)O)c(Cl)c12.Nc1snc2sc(S)c(Cl)c12.
What is the InChIKey of 3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol?
The InChIKey is FVHPIXRPJMDHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N9OS.C5H3ClN2O3S3.C5H3ClN2S3/c1-5-33(6-2)17-9-11-19(26)21(15-17)28-23-30-24(32-25(31-23)36-14-13-35)29-22-16-18(10-12-20(22)27)34(7-3)8-4;6-2-1-3(7)13-8-4(1)12-5(2)14(9,10)11;6-2-1-3(7)11-8-4(1)10-5(2)9/h9-12,15-16,35H,5-8,13-14,26-27H2,1-4H3,(H2,28,29,30,31,32);7H2,(H,9,10,11);9H,7H2.
What are the key properties of 3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol?
3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol has a molecular weight of 1005.19 g/mol, XLogP of 9.02, 14 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid;3-amino-4-chlorothieno[2,3-c][1,2]thiazole-5-thiol;2-[[4,6-bis[2-amino-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol is sourced from PubChem (CID 144643002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).