benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate

C36H36FN9O5S2 — CID 126496306

IUPACbenzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate
SMILESCOc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2NN(CCNC(=O)OCc2ccccc2)C(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIInChI=1S/C36H36FN9O5S2/c1-18-20(3)41-43-33-26(18)28(38)30(52-33)35(48)46(14-13-39-36(49)51-17-22-9-7-6-8-10-22)45-29-27-19(2)21(4)42-44-34(27)53-31(29)32(47)40-16-23-11-12-25(50-5)24(37)15-23/h6-12,15,45H,13-14,16-17,38H2,1-5H3,(H,39,49)(H,40,47)
InChIKeyRTOMUZNAAYTVSE-UHFFFAOYSA-N
MW757.87 g/mol
LogP5.99
Rot. Bonds12

About benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate

benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate (PubChem CID 126496306) has the molecular formula C36H36FN9O5S2 and a molecular weight of 757.87 g/mol. Its IUPAC name is benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate
PubChem CID126496306
Molecular FormulaC36H36FN9O5S2
Molecular Weight757.87 g/mol
Exact Mass757.23
IUPAC Namebenzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate
SMILESCOc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2NN(CCNC(=O)OCc2ccccc2)C(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIInChI=1S/C36H36FN9O5S2/c1-18-20(3)41-43-33-26(18)28(38)30(52-33)35(48)46(14-13-39-36(49)51-17-22-9-7-6-8-10-22)45-29-27-19(2)21(4)42-44-34(27)53-31(29)32(47)40-16-23-11-12-25(50-5)24(37)15-23/h6-12,15,45H,13-14,16-17,38H2,1-5H3,(H,39,49)(H,40,47)
InChIKeyRTOMUZNAAYTVSE-UHFFFAOYSA-N
XLogP5.99
TPSA186.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.87
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate (CID 126496306) is benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate is COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2NN(CCNC(=O)OCc2ccccc2)C(=O)c2sc3nnc(C)c(C)c3c2N)cc1F.
What is the InChIKey of benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate?
The InChIKey is RTOMUZNAAYTVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN9O5S2/c1-18-20(3)41-43-33-26(18)28(38)30(52-33)35(48)46(14-13-39-36(49)51-17-22-9-7-6-8-10-22)45-29-27-19(2)21(4)42-44-34(27)53-31(29)32(47)40-16-23-11-12-25(50-5)24(37)15-23/h6-12,15,45H,13-14,16-17,38H2,1-5H3,(H,39,49)(H,40,47).
What are the key properties of benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate?
benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate has a molecular weight of 757.87 g/mol, XLogP of 5.99, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate is sourced from PubChem (CID 126496306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).