methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

About methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (PubChem CID 66698399) has the molecular formula C26H25ClN8O4S and a molecular weight of 581.06 g/mol. Its IUPAC name is methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Name	methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
PubChem CID	66698399
Molecular Formula	C26H25ClN8O4S
Molecular Weight	581.06 g/mol
Exact Mass	580.14
IUPAC Name	methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
SMILES	COC(=O)Nc1ccc(-c2cc(C(CCSC)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
InChI	InChI=1S/C26H25ClN8O4S/c1-39-26(38)29-19-7-3-16(4-8-19)20-14-22(31-32-25(20)37)21(11-12-40-2)30-24(36)10-5-17-13-18(27)6-9-23(17)35-15-28-33-34-35/h3-10,13-15,21H,11-12H2,1-2H3,(H,29,38)(H,30,36)(H,32,37)/b10-5+
InChIKey	DDTFCZFBLACBMD-BJMVGYQFSA-N
XLogP	3.87
TPSA	156.78 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.06
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
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-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (CID 66698399) is methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(CCSC)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1.

What is the InChIKey of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The InChIKey is DDTFCZFBLACBMD-BJMVGYQFSA-N. The full InChI is InChI=1S/C26H25ClN8O4S/c1-39-26(38)29-19-7-3-16(4-8-19)20-14-22(31-32-25(20)37)21(11-12-40-2)30-24(36)10-5-17-13-18(27)6-9-23(17)35-15-28-33-34-35/h3-10,13-15,21H,11-12H2,1-2H3,(H,29,38)(H,30,36)(H,32,37)/b10-5+.

What are the key properties of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate has a molecular weight of 581.06 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is sourced from PubChem (CID 66698399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).