methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate

C19H21BrN2O5S2 — CID 126551541

IUPACmethyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CC23C(=O)N(C)C(C)(C(=O)N2C1c1cc(OC)ccc1Br)S3=S
InChIInChI=1S/C19H21BrN2O5S2/c1-17(16(25)27-5)9-19-15(24)21(3)18(2,29(19)28)14(23)22(19)13(17)11-8-10(26-4)6-7-12(11)20/h6-8,13H,9H2,1-5H3/t13?,17-,18?,19?,29?/m0/s1
InChIKeySQVVRHNLOULMMT-WEXKAGPISA-N
MW501.42 g/mol
LogP1.89
Rot. Bonds3

About methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate

methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate (PubChem CID 126551541) has the molecular formula C19H21BrN2O5S2 and a molecular weight of 501.42 g/mol. Its IUPAC name is methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate
PubChem CID126551541
Molecular FormulaC19H21BrN2O5S2
Molecular Weight501.42 g/mol
Exact Mass500.01
IUPAC Namemethyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CC23C(=O)N(C)C(C)(C(=O)N2C1c1cc(OC)ccc1Br)S3=S
InChIInChI=1S/C19H21BrN2O5S2/c1-17(16(25)27-5)9-19-15(24)21(3)18(2,29(19)28)14(23)22(19)13(17)11-8-10(26-4)6-7-12(11)20/h6-8,13H,9H2,1-5H3/t13?,17-,18?,19?,29?/m0/s1
InChIKeySQVVRHNLOULMMT-WEXKAGPISA-N
XLogP1.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate?
The IUPAC name of methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate (CID 126551541) is methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate?
The canonical SMILES for methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate is COC(=O)[C@@]1(C)CC23C(=O)N(C)C(C)(C(=O)N2C1c1cc(OC)ccc1Br)S3=S.
What is the InChIKey of methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate?
The InChIKey is SQVVRHNLOULMMT-WEXKAGPISA-N. The full InChI is InChI=1S/C19H21BrN2O5S2/c1-17(16(25)27-5)9-19-15(24)21(3)18(2,29(19)28)14(23)22(19)13(17)11-8-10(26-4)6-7-12(11)20/h6-8,13H,9H2,1-5H3/t13?,17-,18?,19?,29?/m0/s1.
What are the key properties of methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate?
methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate has a molecular weight of 501.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate is sourced from PubChem (CID 126551541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).