13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate

C27H31N7O3S2 — CID 160525183

IUPAC13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCN(C)c1ccnc2sc3c(=O)n(C)ccc3c12.COC(=O)c1sc2nccc(N(C)C)c2c1/N=C/N(C)C
InChIInChI=1S/C14H18N4O2S.C13H13N3OS/c1-17(2)8-16-11-10-9(18(3)4)6-7-15-13(10)21-12(11)14(19)20-5;1-15(2)9-4-6-14-12-10(9)8-5-7-16(3)13(17)11(8)18-12/h6-8H,1-5H3;4-7H,1-3H3/b16-8+;
InChIKeyQUUHZMGXSHPHHB-OHGISNTKSA-N
MW565.73 g/mol
LogP4.58
Rot. Bonds5

About 13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate

13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 160525183) has the molecular formula C27H31N7O3S2 and a molecular weight of 565.73 g/mol. Its IUPAC name is 13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID160525183
Molecular FormulaC27H31N7O3S2
Molecular Weight565.73 g/mol
Exact Mass565.19
IUPAC Name13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCN(C)c1ccnc2sc3c(=O)n(C)ccc3c12.COC(=O)c1sc2nccc(N(C)C)c2c1/N=C/N(C)C
InChIInChI=1S/C14H18N4O2S.C13H13N3OS/c1-17(2)8-16-11-10-9(18(3)4)6-7-15-13(10)21-12(11)14(19)20-5;1-15(2)9-4-6-14-12-10(9)8-5-7-16(3)13(17)11(8)18-12/h6-8H,1-5H3;4-7H,1-3H3/b16-8+;
InChIKeyQUUHZMGXSHPHHB-OHGISNTKSA-N
XLogP4.58
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 4-(dimethylamino)-3-(1-methoxyethenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 58837094
[[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium
CID 6342616
N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide
CID 143159955
methyl 3-formyl-4-methoxythieno[2,3-b]pyridine-2-carboxylate
CID 58837092
N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride
CID 143159738
methyl 6-methyl-5-oxo-2,6-naphthyridine-3-carboxylate
CID 154671680
methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate
CID 177042843
N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(2-methyl-3H-benzimidazol-5-yl)methanimidamide
CID 143487458
N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide
CID 143159780
methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate
CID 75466311
13-(dimethylamino)-5-(4-ethylphenyl)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11501465
13-(dimethylamino)-5-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-piperidin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 158600251

Frequently Asked Questions

What is the IUPAC name of 13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate (CID 160525183) is 13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for 13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for 13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate is CN(C)c1ccnc2sc3c(=O)n(C)ccc3c12.COC(=O)c1sc2nccc(N(C)C)c2c1/N=C/N(C)C.
What is the InChIKey of 13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is QUUHZMGXSHPHHB-OHGISNTKSA-N. The full InChI is InChI=1S/C14H18N4O2S.C13H13N3OS/c1-17(2)8-16-11-10-9(18(3)4)6-7-15-13(10)21-12(11)14(19)20-5;1-15(2)9-4-6-14-12-10(9)8-5-7-16(3)13(17)11(8)18-12/h6-8H,1-5H3;4-7H,1-3H3/b16-8+;.
What are the key properties of 13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate?
13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 565.73 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dimethylamino)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;methyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 160525183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).