O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate

C30H29N7O4S2 — CID 146823428

IUPACO-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate
SMILESCCOc1cc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(C)OC(=S)NN)cc4)c3)nc3scnc23)ccc1OC
InChIInChI=1S/C30H29N7O4S2/c1-4-40-24-15-22(12-13-23(24)39-3)33-27-25-29(43-16-32-25)36-26(35-27)19-6-5-7-20(14-19)28(38)34-21-10-8-18(9-11-21)17(2)41-30(42)37-31/h5-17H,4,31H2,1-3H3,(H,34,38)(H,37,42)(H,33,35,36)
InChIKeySCMIAXOIJTUTIE-UHFFFAOYSA-N
MW615.74 g/mol
LogP5.98
Rot. Bonds10

About O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate

O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate (PubChem CID 146823428) has the molecular formula C30H29N7O4S2 and a molecular weight of 615.74 g/mol. Its IUPAC name is O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate.

Molecular Properties

Compound NameO-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate
PubChem CID146823428
Molecular FormulaC30H29N7O4S2
Molecular Weight615.74 g/mol
Exact Mass615.17
IUPAC NameO-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate
SMILESCCOc1cc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(C)OC(=S)NN)cc4)c3)nc3scnc23)ccc1OC
InChIInChI=1S/C30H29N7O4S2/c1-4-40-24-15-22(12-13-23(24)39-3)33-27-25-29(43-16-32-25)36-26(35-27)19-6-5-7-20(14-19)28(38)34-21-10-8-18(9-11-21)17(2)41-30(42)37-31/h5-17H,4,31H2,1-3H3,(H,34,38)(H,37,42)(H,33,35,36)
InChIKeySCMIAXOIJTUTIE-UHFFFAOYSA-N
XLogP5.98
TPSA145.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate with MolForge

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Related Compounds

4-ethoxy-3-methoxy-N-(4-phenylphenyl)benzamide
CID 8880847
ethyl 4-[(3-ethoxy-4-methoxybenzoyl)amino]benzoate
CID 2988460
N-(3,4-dimethoxyphenyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 110356068
2-(3,4-dimethoxyanilino)-N-(4-ethoxyphenyl)pyridine-4-carboxamide
CID 109178168
3-(carbamoylamino)-N-(3,4-diethoxyphenyl)benzamide
CID 38374458
1-N,4-N-bis(4-ethoxy-3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 24645019
N-(3-ethoxy-4-methoxyphenyl)-4-fluorobenzamide
CID 60794299
N-[3-[(3-ethoxy-4-methoxybenzoyl)amino]phenyl]pyridine-4-carboxamide
CID 39676955
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826559
N-(4-aminophenyl)-3,4-diethoxybenzamide
CID 16776636
N-(4-acetamidophenyl)-3-ethoxy-4-(2-methylpropoxy)benzamide
CID 2549012

Frequently Asked Questions

What is the IUPAC name of O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate?
The IUPAC name of O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate (CID 146823428) is O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate.
What is the SMILES notation for O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate?
The canonical SMILES for O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate is CCOc1cc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(C)OC(=S)NN)cc4)c3)nc3scnc23)ccc1OC.
What is the InChIKey of O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate?
The InChIKey is SCMIAXOIJTUTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O4S2/c1-4-40-24-15-22(12-13-23(24)39-3)33-27-25-29(43-16-32-25)36-26(35-27)19-6-5-7-20(14-19)28(38)34-21-10-8-18(9-11-21)17(2)41-30(42)37-31/h5-17H,4,31H2,1-3H3,(H,34,38)(H,37,42)(H,33,35,36).
What are the key properties of O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate?
O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate has a molecular weight of 615.74 g/mol, XLogP of 5.98, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-[4-[[3-[7-(3-ethoxy-4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]benzoyl]amino]phenyl]ethyl] N-aminocarbamothioate is sourced from PubChem (CID 146823428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).