[5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate

C29H35N3O7S2 — CID 122472705

IUPAC[5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate
SMILESCNC(=O)Oc1c(-c2ccc(C3CC3)cc2)oc2nc(N(CCCC3CCCS3(=O)=O)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C29H35N3O7S2/c1-30-29(33)39-26-24-17-23(20-11-12-20)27(32(40(2,34)35)15-3-5-22-6-4-16-41(22,36)37)31-28(24)38-25(26)21-13-9-19(10-14-21)18-7-8-18/h9-10,13-14,17-18,20,22H,3-8,11-12,15-16H2,1-2H3,(H,30,33)
InChIKeyWXUYSPSSKGJELE-UHFFFAOYSA-N
MW601.75 g/mol
LogP5.09
Rot. Bonds10

About [5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate

[5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate (PubChem CID 122472705) has the molecular formula C29H35N3O7S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is [5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate
PubChem CID122472705
Molecular FormulaC29H35N3O7S2
Molecular Weight601.75 g/mol
Exact Mass601.19
IUPAC Name[5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate
SMILESCNC(=O)Oc1c(-c2ccc(C3CC3)cc2)oc2nc(N(CCCC3CCCS3(=O)=O)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C29H35N3O7S2/c1-30-29(33)39-26-24-17-23(20-11-12-20)27(32(40(2,34)35)15-3-5-22-6-4-16-41(22,36)37)31-28(24)38-25(26)21-13-9-19(10-14-21)18-7-8-18/h9-10,13-14,17-18,20,22H,3-8,11-12,15-16H2,1-2H3,(H,30,33)
InChIKeyWXUYSPSSKGJELE-UHFFFAOYSA-N
XLogP5.09
TPSA135.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate?
The IUPAC name of [5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate (CID 122472705) is [5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate.
What is the SMILES notation for [5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate?
The canonical SMILES for [5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate is CNC(=O)Oc1c(-c2ccc(C3CC3)cc2)oc2nc(N(CCCC3CCCS3(=O)=O)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of [5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate?
The InChIKey is WXUYSPSSKGJELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7S2/c1-30-29(33)39-26-24-17-23(20-11-12-20)27(32(40(2,34)35)15-3-5-22-6-4-16-41(22,36)37)31-28(24)38-25(26)21-13-9-19(10-14-21)18-7-8-18/h9-10,13-14,17-18,20,22H,3-8,11-12,15-16H2,1-2H3,(H,30,33).
What are the key properties of [5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate?
[5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate has a molecular weight of 601.75 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate is sourced from PubChem (CID 122472705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).