(E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide

C18H22N6OS — CID 170589829

IUPAC(E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide
SMILESC/C(=N\C(=C(\N)C(C)C(N)=O)c1c(C)ccc2[nH]ncc12)C(=S)/C=C\N
InChIInChI=1S/C18H22N6OS/c1-9-4-5-13-12(8-22-24-13)15(9)17(16(20)10(2)18(21)25)23-11(3)14(26)6-7-19/h4-8,10H,19-20H2,1-3H3,(H2,21,25)(H,22,24)/b7-6-,17-16+,23-11+
InChIKeyCBAPYBCBCIBPIE-BQQBJJBYSA-N
MW370.48 g/mol
LogP1.92
Rot. Bonds6

About (E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide

(E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide (PubChem CID 170589829) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is (E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide.

Molecular Properties

Compound Name(E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide
PubChem CID170589829
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name(E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide
SMILESC/C(=N\C(=C(\N)C(C)C(N)=O)c1c(C)ccc2[nH]ncc12)C(=S)/C=C\N
InChIInChI=1S/C18H22N6OS/c1-9-4-5-13-12(8-22-24-13)15(9)17(16(20)10(2)18(21)25)23-11(3)14(26)6-7-19/h4-8,10H,19-20H2,1-3H3,(H2,21,25)(H,22,24)/b7-6-,17-16+,23-11+
InChIKeyCBAPYBCBCIBPIE-BQQBJJBYSA-N
XLogP1.92
TPSA136.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide?
The IUPAC name of (E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide (CID 170589829) is (E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide.
What is the SMILES notation for (E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide?
The canonical SMILES for (E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide is C/C(=N\C(=C(\N)C(C)C(N)=O)c1c(C)ccc2[nH]ncc12)C(=S)/C=C\N.
What is the InChIKey of (E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide?
The InChIKey is CBAPYBCBCIBPIE-BQQBJJBYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-9-4-5-13-12(8-22-24-13)15(9)17(16(20)10(2)18(21)25)23-11(3)14(26)6-7-19/h4-8,10H,19-20H2,1-3H3,(H2,21,25)(H,22,24)/b7-6-,17-16+,23-11+.
What are the key properties of (E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide?
(E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide has a molecular weight of 370.48 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4-[[(Z)-5-amino-3-sulfanylidenepent-4-en-2-ylidene]amino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide is sourced from PubChem (CID 170589829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).