5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide

C36H38N10O5S3 — CID 126496332

IUPAC5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide
SMILESC/N=C(C)\C(C)=C1\C(N)=C(C(=O)NCCNC(=O)c2ccncc2)S\C1=N/c1c(C)nnc2sc(C(=O)NC3CC3c3ccc(S(C)(=O)=O)cc3)c(N)c12
InChIInChI=1S/C36H38N10O5S3/c1-17(18(2)39-4)25-27(37)30(33(48)42-15-14-41-32(47)21-10-12-40-13-11-21)52-35(25)44-29-19(3)45-46-36-26(29)28(38)31(53-36)34(49)43-24-16-23(24)20-6-8-22(9-7-20)54(5,50)51/h6-13,23-24H,14-16,37-38H2,1-5H3,(H,41,47)(H,42,48)(H,43,49)/b25-17-,39-18-,44-35-
InChIKeyTZWZLWWBVIPUJN-CBWLYIOPSA-N
MW786.97 g/mol
LogP3.57
Rot. Bonds11

About 5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide

5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 126496332) has the molecular formula C36H38N10O5S3 and a molecular weight of 786.97 g/mol. Its IUPAC name is 5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide
PubChem CID126496332
Molecular FormulaC36H38N10O5S3
Molecular Weight786.97 g/mol
Exact Mass786.22
IUPAC Name5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide
SMILESC/N=C(C)\C(C)=C1\C(N)=C(C(=O)NCCNC(=O)c2ccncc2)S\C1=N/c1c(C)nnc2sc(C(=O)NC3CC3c3ccc(S(C)(=O)=O)cc3)c(N)c12
InChIInChI=1S/C36H38N10O5S3/c1-17(18(2)39-4)25-27(37)30(33(48)42-15-14-41-32(47)21-10-12-40-13-11-21)52-35(25)44-29-19(3)45-46-36-26(29)28(38)31(53-36)34(49)43-24-16-23(24)20-6-8-22(9-7-20)54(5,50)51/h6-13,23-24H,14-16,37-38H2,1-5H3,(H,41,47)(H,42,48)(H,43,49)/b25-17-,39-18-,44-35-
InChIKeyTZWZLWWBVIPUJN-CBWLYIOPSA-N
XLogP3.57
TPSA236.87 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.97
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide (CID 126496332) is 5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide is C/N=C(C)\C(C)=C1\C(N)=C(C(=O)NCCNC(=O)c2ccncc2)S\C1=N/c1c(C)nnc2sc(C(=O)NC3CC3c3ccc(S(C)(=O)=O)cc3)c(N)c12.
What is the InChIKey of 5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is TZWZLWWBVIPUJN-CBWLYIOPSA-N. The full InChI is InChI=1S/C36H38N10O5S3/c1-17(18(2)39-4)25-27(37)30(33(48)42-15-14-41-32(47)21-10-12-40-13-11-21)52-35(25)44-29-19(3)45-46-36-26(29)28(38)31(53-36)34(49)43-24-16-23(24)20-6-8-22(9-7-20)54(5,50)51/h6-13,23-24H,14-16,37-38H2,1-5H3,(H,41,47)(H,42,48)(H,43,49)/b25-17-,39-18-,44-35-.
What are the key properties of 5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide?
5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 786.97 g/mol, XLogP of 3.57, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[(3Z)-4-amino-3-(3-methyliminobutan-2-ylidene)-5-[2-(pyridine-4-carbonylamino)ethylcarbamoyl]thiophen-2-ylidene]amino]-3-methyl-N-[2-(4-methylsulfonylphenyl)cyclopropyl]thieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 126496332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).