[3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate

C23H23N5O6S2 — CID 69355684

IUPAC[3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(C4CCS(=O)(=O)CC4)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C23H23N5O6S2/c1-13-11-19-17(12-18(13)32-2)20(21(35-19)34-23(29)24-22-25-27-28-26-22)33-16-5-3-14(4-6-16)15-7-9-36(30,31)10-8-15/h3-6,11-12,15H,7-10H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyZMVCDAPHGVAJOF-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.43
Rot. Bonds6

About [3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate

[3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69355684) has the molecular formula C23H23N5O6S2 and a molecular weight of 529.60 g/mol. Its IUPAC name is [3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name[3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
PubChem CID69355684
Molecular FormulaC23H23N5O6S2
Molecular Weight529.60 g/mol
Exact Mass529.11
IUPAC Name[3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(C4CCS(=O)(=O)CC4)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C23H23N5O6S2/c1-13-11-19-17(12-18(13)32-2)20(21(35-19)34-23(29)24-22-25-27-28-26-22)33-16-5-3-14(4-6-16)15-7-9-36(30,31)10-8-15/h3-6,11-12,15H,7-10H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyZMVCDAPHGVAJOF-UHFFFAOYSA-N
XLogP4.43
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of [3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69355684) is [3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for [3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for [3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is COc1cc2c(Oc3ccc(C4CCS(=O)(=O)CC4)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of [3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is ZMVCDAPHGVAJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6S2/c1-13-11-19-17(12-18(13)32-2)20(21(35-19)34-23(29)24-22-25-27-28-26-22)33-16-5-3-14(4-6-16)15-7-9-36(30,31)10-8-15/h3-6,11-12,15H,7-10H2,1-2H3,(H2,24,25,26,27,28,29).
What are the key properties of [3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
[3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 529.60 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69355684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).