S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate

C26H30N4O4S2 — CID 23626761

IUPACS-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate
SMILESCOc1c(C)cc(C(=CCCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC
InChIInChI=1S/C26H30N4O4S2/c1-15-11-17(13-20(23(15)33-4)25(31)35-6)19(9-8-10-22-27-29-30(3)28-22)18-12-16(2)24(34-5)21(14-18)26(32)36-7/h9,11-14H,8,10H2,1-7H3
InChIKeyUXQMFRPZBSMNLV-UHFFFAOYSA-N
MW526.68 g/mol
LogP4.92
Rot. Bonds9

About S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate

S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate (PubChem CID 23626761) has the molecular formula C26H30N4O4S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate
PubChem CID23626761
Molecular FormulaC26H30N4O4S2
Molecular Weight526.68 g/mol
Exact Mass526.17
IUPAC NameS-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate
SMILESCOc1c(C)cc(C(=CCCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC
InChIInChI=1S/C26H30N4O4S2/c1-15-11-17(13-20(23(15)33-4)25(31)35-6)19(9-8-10-22-27-29-30(3)28-22)18-12-16(2)24(34-5)21(14-18)26(32)36-7/h9,11-14H,8,10H2,1-7H3
InChIKeyUXQMFRPZBSMNLV-UHFFFAOYSA-N
XLogP4.92
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate
CID 23626760
S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate
CID 23624869
methyl 5-[(Z)-1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
CID 23626917
S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate
CID 23627073
methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate
CID 25020082
methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate
CID 25020083
3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one
CID 54674583
Methyl 5-[4-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate
CID 69172479
Methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate
CID 69172551
2-Methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoic acid
CID 87728607
Methyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate
CID 91260526
methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate
CID 23625194

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate?
The IUPAC name of S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate (CID 23626761) is S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate.
What is the SMILES notation for S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate?
The canonical SMILES for S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate is COc1c(C)cc(C(=CCCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC.
What is the InChIKey of S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate?
The InChIKey is UXQMFRPZBSMNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S2/c1-15-11-17(13-20(23(15)33-4)25(31)35-6)19(9-8-10-22-27-29-30(3)28-22)18-12-16(2)24(34-5)21(14-18)26(32)36-7/h9,11-14H,8,10H2,1-7H3.
What are the key properties of S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate?
S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate has a molecular weight of 526.68 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate is sourced from PubChem (CID 23626761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).