methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate

About methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate

methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate (PubChem CID 66698465) has the molecular formula C32H29ClN8O3S and a molecular weight of 641.16 g/mol. Its IUPAC name is methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Name	methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate
PubChem CID	66698465
Molecular Formula	C32H29ClN8O3S
Molecular Weight	641.16 g/mol
Exact Mass	640.18
IUPAC Name	methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate
SMILES	COC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2CSC)cc1
InChI	InChI=1S/C32H29ClN8O3S/c1-44-32(43)35-25-12-8-22(9-13-25)26-18-28(37-38-29(26)19-45-2)27(16-21-6-4-3-5-7-21)36-31(42)15-10-23-17-24(33)11-14-30(23)41-20-34-39-40-41/h3-15,17-18,20,27H,16,19H2,1-2H3,(H,35,43)(H,36,42)
InChIKey	MYAIXNDNQNDRIN-UHFFFAOYSA-N
XLogP	5.93
TPSA	136.81 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.16
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate (CID 66698465) is methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2CSC)cc1.

What is the InChIKey of methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate?

The InChIKey is MYAIXNDNQNDRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN8O3S/c1-44-32(43)35-25-12-8-22(9-13-25)26-18-28(37-38-29(26)19-45-2)27(16-21-6-4-3-5-7-21)36-31(42)15-10-23-17-24(33)11-14-30(23)41-20-34-39-40-41/h3-15,17-18,20,27H,16,19H2,1-2H3,(H,35,43)(H,36,42).

What are the key properties of methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate?

methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate has a molecular weight of 641.16 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(methylsulfanylmethyl)pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 66698465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).