2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine

C30H22N8OS2 — CID 147994360

IUPAC2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine
SMILESCCC/N=C/c1sc2c(-c3nccc4oc5ncc(-c6ccnc7sc8c(c67)CNC=N8)cc5c34)cncc2c1N
InChIInChI=1S/C30H22N8OS2/c1-2-5-32-13-22-25(31)19-11-33-12-20(27(19)40-22)26-24-17-8-15(9-37-28(17)39-21(24)4-7-35-26)16-3-6-36-30-23(16)18-10-34-14-38-29(18)41-30/h3-4,6-9,11-14H,2,5,10,31H2,1H3,(H,34,38)/b32-13+
InChIKeyIVRXWPCOTIIZEW-JJKQSNDFSA-N
MW574.70 g/mol
LogP7.10
Rot. Bonds5

About 2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine

2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine (PubChem CID 147994360) has the molecular formula C30H22N8OS2 and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine.

Molecular Properties

Compound Name2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine
PubChem CID147994360
Molecular FormulaC30H22N8OS2
Molecular Weight574.70 g/mol
Exact Mass574.14
IUPAC Name2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine
SMILESCCC/N=C/c1sc2c(-c3nccc4oc5ncc(-c6ccnc7sc8c(c67)CNC=N8)cc5c34)cncc2c1N
InChIInChI=1S/C30H22N8OS2/c1-2-5-32-13-22-25(31)19-11-33-12-20(27(19)40-22)26-24-17-8-15(9-37-28(17)39-21(24)4-7-35-26)16-3-6-36-30-23(16)18-10-34-14-38-29(18)41-30/h3-4,6-9,11-14H,2,5,10,31H2,1H3,(H,34,38)/b32-13+
InChIKeyIVRXWPCOTIIZEW-JJKQSNDFSA-N
XLogP7.10
TPSA127.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine with MolForge

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Related Compounds

3-amino-4-methyl-N-p-anisyl-6-(4-pyridylmethoxy)thieno[2,3-b]pyridine-2-carboxamide
CID 44626302
3-amino-4-methyl-N-p-anisyl-6-(3-pyridylmethoxy)thieno[2,3-b]pyridine-2-carboxamide
CID 44626303
Ethyl 3-amino-4-(furan-2-yl)-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxylate
CID 139219261
3-Amino-4-(furan-2-yl)-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide
CID 139219262
1-[3-Amino-4-(furan-2-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]ethanone
CID 139219265
3-amino-N-(3-ethoxyphenyl)-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
CID 5087967
5-[(Furan-2-yl)methyl]-4-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 71802768
2-[2-(1H-pyrrolo[3,2-c]pyridin-6-yl)thieno[3,2-c]pyridin-5-ium-5-yl]furo[3,2-c]pyridine
CID 123354463
2-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)thieno[2,3-b]pyridin-5-yl]furo[2,3-b]pyridine
CID 123484722
3-(8-Thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 138721774
6-[8-(8-Thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 138721775
7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 142369255

Frequently Asked Questions

What is the IUPAC name of 2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine?
The IUPAC name of 2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine (CID 147994360) is 2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine.
What is the SMILES notation for 2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine?
The canonical SMILES for 2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine is CCC/N=C/c1sc2c(-c3nccc4oc5ncc(-c6ccnc7sc8c(c67)CNC=N8)cc5c34)cncc2c1N.
What is the InChIKey of 2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine?
The InChIKey is IVRXWPCOTIIZEW-JJKQSNDFSA-N. The full InChI is InChI=1S/C30H22N8OS2/c1-2-5-32-13-22-25(31)19-11-33-12-20(27(19)40-22)26-24-17-8-15(9-37-28(17)39-21(24)4-7-35-26)16-3-6-36-30-23(16)18-10-34-14-38-29(18)41-30/h3-4,6-9,11-14H,2,5,10,31H2,1H3,(H,34,38)/b32-13+.
What are the key properties of 2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine?
2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine has a molecular weight of 574.70 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propyliminomethyl)-7-[12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]thieno[3,2-c]pyridin-3-amine is sourced from PubChem (CID 147994360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).